carbon dioxide;2-[3-[(3-chloro-2-methylphenyl)methyl-[2-[3-(3-methyl-4-pyridinyl)phenyl]propan-2-yl]amino]propylamino]pyrimidine-5-carboxylic acid;N'-[(3-chloro-2-methylphenyl)methyl]-N'-[2-[3-(3-methyl-4-pyridinyl)phenyl]propan-2-yl]propane-1,3-diamine;2-chloropyrimidine

C62H69Cl3N10O4 — CID 162088053

IUPACcarbon dioxide;2-[3-[(3-chloro-2-methylphenyl)methyl-[2-[3-(3-methyl-4-pyridinyl)phenyl]propan-2-yl]amino]propylamino]pyrimidine-5-carboxylic acid;N'-[(3-chloro-2-methylphenyl)methyl]-N'-[2-[3-(3-methyl-4-pyridinyl)phenyl]propan-2-yl]propane-1,3-diamine;2-chloropyrimidine
SMILESCc1cnccc1-c1cccc(C(C)(C)N(CCCN)Cc2cccc(Cl)c2C)c1.Cc1cnccc1-c1cccc(C(C)(C)N(CCCNc2ncc(C(=O)O)cn2)Cc2cccc(Cl)c2C)c1.Clc1ncccn1.O=C=O
InChIInChI=1S/C31H34ClN5O2.C26H32ClN3.C4H3ClN2.CO2/c1-21-17-33-14-12-27(21)23-8-5-10-26(16-23)31(3,4)37(20-24-9-6-11-28(32)22(24)2)15-7-13-34-30-35-18-25(19-36-30)29(38)39;1-19-17-29-14-12-24(19)21-8-5-10-23(16-21)26(3,4)30(15-7-13-28)18-22-9-6-11-25(27)20(22)2;5-4-6-2-1-3-7-4;2-1-3/h5-6,8-12,14,16-19H,7,13,15,20H2,1-4H3,(H,38,39)(H,34,35,36);5-6,8-12,14,16-17H,7,13,15,18,28H2,1-4H3;1-3H;
InChIKeyZDFQYIOUEUPMAN-UHFFFAOYSA-N
MW1124.66 g/mol
LogP13.40
Rot. Bonds19

About carbon dioxide;2-[3-[(3-chloro-2-methylphenyl)methyl-[2-[3-(3-methyl-4-pyridinyl)phenyl]propan-2-yl]amino]propylamino]pyrimidine-5-carboxylic acid;N'-[(3-chloro-2-methylphenyl)methyl]-N'-[2-[3-(3-methyl-4-pyridinyl)phenyl]propan-2-yl]propane-1,3-diamine;2-chloropyrimidine

carbon dioxide;2-[3-[(3-chloro-2-methylphenyl)methyl-[2-[3-(3-methyl-4-pyridinyl)phenyl]propan-2-yl]amino]propylamino]pyrimidine-5-carboxylic acid;N'-[(3-chloro-2-methylphenyl)methyl]-N'-[2-[3-(3-methyl-4-pyridinyl)phenyl]propan-2-yl]propane-1,3-diamine;2-chloropyrimidine (PubChem CID 162088053) has the molecular formula C62H69Cl3N10O4 and a molecular weight of 1124.66 g/mol. Its IUPAC name is carbon dioxide;2-[3-[(3-chloro-2-methylphenyl)methyl-[2-[3-(3-methyl-4-pyridinyl)phenyl]propan-2-yl]amino]propylamino]pyrimidine-5-carboxylic acid;N'-[(3-chloro-2-methylphenyl)methyl]-N'-[2-[3-(3-methyl-4-pyridinyl)phenyl]propan-2-yl]propane-1,3-diamine;2-chloropyrimidine.

Molecular Properties

Compound Namecarbon dioxide;2-[3-[(3-chloro-2-methylphenyl)methyl-[2-[3-(3-methyl-4-pyridinyl)phenyl]propan-2-yl]amino]propylamino]pyrimidine-5-carboxylic acid;N'-[(3-chloro-2-methylphenyl)methyl]-N'-[2-[3-(3-methyl-4-pyridinyl)phenyl]propan-2-yl]propane-1,3-diamine;2-chloropyrimidine
PubChem CID162088053
Molecular FormulaC62H69Cl3N10O4
Molecular Weight1124.66 g/mol
Exact Mass1122.46
IUPAC Namecarbon dioxide;2-[3-[(3-chloro-2-methylphenyl)methyl-[2-[3-(3-methyl-4-pyridinyl)phenyl]propan-2-yl]amino]propylamino]pyrimidine-5-carboxylic acid;N'-[(3-chloro-2-methylphenyl)methyl]-N'-[2-[3-(3-methyl-4-pyridinyl)phenyl]propan-2-yl]propane-1,3-diamine;2-chloropyrimidine
SMILESCc1cnccc1-c1cccc(C(C)(C)N(CCCN)Cc2cccc(Cl)c2C)c1.Cc1cnccc1-c1cccc(C(C)(C)N(CCCNc2ncc(C(=O)O)cn2)Cc2cccc(Cl)c2C)c1.Clc1ncccn1.O=C=O
InChIInChI=1S/C31H34ClN5O2.C26H32ClN3.C4H3ClN2.CO2/c1-21-17-33-14-12-27(21)23-8-5-10-26(16-23)31(3,4)37(20-24-9-6-11-28(32)22(24)2)15-7-13-34-30-35-18-25(19-36-30)29(38)39;1-19-17-29-14-12-24(19)21-8-5-10-23(16-21)26(3,4)30(15-7-13-28)18-22-9-6-11-25(27)20(22)2;5-4-6-2-1-3-7-4;2-1-3/h5-6,8-12,14,16-19H,7,13,15,20H2,1-4H3,(H,38,39)(H,34,35,36);5-6,8-12,14,16-17H,7,13,15,18,28H2,1-4H3;1-3H;
InChIKeyZDFQYIOUEUPMAN-UHFFFAOYSA-N
XLogP13.40
TPSA193.31 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds19
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001124.66
LogP ≤ 513.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze carbon dioxide;2-[3-[(3-chloro-2-methylphenyl)methyl-[2-[3-(3-methyl-4-pyridinyl)phenyl]propan-2-yl]amino]propylamino]pyrimidine-5-carboxylic acid;N'-[(3-chloro-2-methylphenyl)methyl]-N'-[2-[3-(3-methyl-4-pyridinyl)phenyl]propan-2-yl]propane-1,3-diamine;2-chloropyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of carbon dioxide;2-[3-[(3-chloro-2-methylphenyl)methyl-[2-[3-(3-methyl-4-pyridinyl)phenyl]propan-2-yl]amino]propylamino]pyrimidine-5-carboxylic acid;N'-[(3-chloro-2-methylphenyl)methyl]-N'-[2-[3-(3-methyl-4-pyridinyl)phenyl]propan-2-yl]propane-1,3-diamine;2-chloropyrimidine?
The IUPAC name of carbon dioxide;2-[3-[(3-chloro-2-methylphenyl)methyl-[2-[3-(3-methyl-4-pyridinyl)phenyl]propan-2-yl]amino]propylamino]pyrimidine-5-carboxylic acid;N'-[(3-chloro-2-methylphenyl)methyl]-N'-[2-[3-(3-methyl-4-pyridinyl)phenyl]propan-2-yl]propane-1,3-diamine;2-chloropyrimidine (CID 162088053) is carbon dioxide;2-[3-[(3-chloro-2-methylphenyl)methyl-[2-[3-(3-methyl-4-pyridinyl)phenyl]propan-2-yl]amino]propylamino]pyrimidine-5-carboxylic acid;N'-[(3-chloro-2-methylphenyl)methyl]-N'-[2-[3-(3-methyl-4-pyridinyl)phenyl]propan-2-yl]propane-1,3-diamine;2-chloropyrimidine.
What is the SMILES notation for carbon dioxide;2-[3-[(3-chloro-2-methylphenyl)methyl-[2-[3-(3-methyl-4-pyridinyl)phenyl]propan-2-yl]amino]propylamino]pyrimidine-5-carboxylic acid;N'-[(3-chloro-2-methylphenyl)methyl]-N'-[2-[3-(3-methyl-4-pyridinyl)phenyl]propan-2-yl]propane-1,3-diamine;2-chloropyrimidine?
The canonical SMILES for carbon dioxide;2-[3-[(3-chloro-2-methylphenyl)methyl-[2-[3-(3-methyl-4-pyridinyl)phenyl]propan-2-yl]amino]propylamino]pyrimidine-5-carboxylic acid;N'-[(3-chloro-2-methylphenyl)methyl]-N'-[2-[3-(3-methyl-4-pyridinyl)phenyl]propan-2-yl]propane-1,3-diamine;2-chloropyrimidine is Cc1cnccc1-c1cccc(C(C)(C)N(CCCN)Cc2cccc(Cl)c2C)c1.Cc1cnccc1-c1cccc(C(C)(C)N(CCCNc2ncc(C(=O)O)cn2)Cc2cccc(Cl)c2C)c1.Clc1ncccn1.O=C=O.
What is the InChIKey of carbon dioxide;2-[3-[(3-chloro-2-methylphenyl)methyl-[2-[3-(3-methyl-4-pyridinyl)phenyl]propan-2-yl]amino]propylamino]pyrimidine-5-carboxylic acid;N'-[(3-chloro-2-methylphenyl)methyl]-N'-[2-[3-(3-methyl-4-pyridinyl)phenyl]propan-2-yl]propane-1,3-diamine;2-chloropyrimidine?
The InChIKey is ZDFQYIOUEUPMAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34ClN5O2.C26H32ClN3.C4H3ClN2.CO2/c1-21-17-33-14-12-27(21)23-8-5-10-26(16-23)31(3,4)37(20-24-9-6-11-28(32)22(24)2)15-7-13-34-30-35-18-25(19-36-30)29(38)39;1-19-17-29-14-12-24(19)21-8-5-10-23(16-21)26(3,4)30(15-7-13-28)18-22-9-6-11-25(27)20(22)2;5-4-6-2-1-3-7-4;2-1-3/h5-6,8-12,14,16-19H,7,13,15,20H2,1-4H3,(H,38,39)(H,34,35,36);5-6,8-12,14,16-17H,7,13,15,18,28H2,1-4H3;1-3H;.
What are the key properties of carbon dioxide;2-[3-[(3-chloro-2-methylphenyl)methyl-[2-[3-(3-methyl-4-pyridinyl)phenyl]propan-2-yl]amino]propylamino]pyrimidine-5-carboxylic acid;N'-[(3-chloro-2-methylphenyl)methyl]-N'-[2-[3-(3-methyl-4-pyridinyl)phenyl]propan-2-yl]propane-1,3-diamine;2-chloropyrimidine?
carbon dioxide;2-[3-[(3-chloro-2-methylphenyl)methyl-[2-[3-(3-methyl-4-pyridinyl)phenyl]propan-2-yl]amino]propylamino]pyrimidine-5-carboxylic acid;N'-[(3-chloro-2-methylphenyl)methyl]-N'-[2-[3-(3-methyl-4-pyridinyl)phenyl]propan-2-yl]propane-1,3-diamine;2-chloropyrimidine has a molecular weight of 1124.66 g/mol, XLogP of 13.40, 19 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;2-[3-[(3-chloro-2-methylphenyl)methyl-[2-[3-(3-methyl-4-pyridinyl)phenyl]propan-2-yl]amino]propylamino]pyrimidine-5-carboxylic acid;N'-[(3-chloro-2-methylphenyl)methyl]-N'-[2-[3-(3-methyl-4-pyridinyl)phenyl]propan-2-yl]propane-1,3-diamine;2-chloropyrimidine is sourced from PubChem (CID 162088053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).