1-(3,4-dichlorophenyl)-3-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]urea

C17H22Cl2N6O — CID 122520266

IUPAC1-(3,4-dichlorophenyl)-3-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]urea
SMILESCc1cc(NCCCN(C)C)nc(NC(=O)Nc2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C17H22Cl2N6O/c1-11-9-15(20-7-4-8-25(2)3)23-16(21-11)24-17(26)22-12-5-6-13(18)14(19)10-12/h5-6,9-10H,4,7-8H2,1-3H3,(H3,20,21,22,23,24,26)
InChIKeyMWEZWAONAIZIAQ-UHFFFAOYSA-N
MW397.31 g/mol
LogP4.10
Rot. Bonds7

About 1-(3,4-dichlorophenyl)-3-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]urea

1-(3,4-dichlorophenyl)-3-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]urea (PubChem CID 122520266) has the molecular formula C17H22Cl2N6O and a molecular weight of 397.31 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-3-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]urea.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-3-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]urea
PubChem CID122520266
Molecular FormulaC17H22Cl2N6O
Molecular Weight397.31 g/mol
Exact Mass396.12
IUPAC Name1-(3,4-dichlorophenyl)-3-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]urea
SMILESCc1cc(NCCCN(C)C)nc(NC(=O)Nc2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C17H22Cl2N6O/c1-11-9-15(20-7-4-8-25(2)3)23-16(21-11)24-17(26)22-12-5-6-13(18)14(19)10-12/h5-6,9-10H,4,7-8H2,1-3H3,(H3,20,21,22,23,24,26)
InChIKeyMWEZWAONAIZIAQ-UHFFFAOYSA-N
XLogP4.10
TPSA82.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.31
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-3-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]urea?
The IUPAC name of 1-(3,4-dichlorophenyl)-3-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]urea (CID 122520266) is 1-(3,4-dichlorophenyl)-3-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]urea.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-3-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]urea?
The canonical SMILES for 1-(3,4-dichlorophenyl)-3-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]urea is Cc1cc(NCCCN(C)C)nc(NC(=O)Nc2ccc(Cl)c(Cl)c2)n1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-3-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]urea?
The InChIKey is MWEZWAONAIZIAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22Cl2N6O/c1-11-9-15(20-7-4-8-25(2)3)23-16(21-11)24-17(26)22-12-5-6-13(18)14(19)10-12/h5-6,9-10H,4,7-8H2,1-3H3,(H3,20,21,22,23,24,26).
What are the key properties of 1-(3,4-dichlorophenyl)-3-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]urea?
1-(3,4-dichlorophenyl)-3-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]urea has a molecular weight of 397.31 g/mol, XLogP of 4.10, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-3-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]urea is sourced from PubChem (CID 122520266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).