N'-[5-(2-chlorophenyl)pyrimidin-2-yl]propane-1,3-diamine

C13H15ClN4 — CID 117224166

IUPACN'-[5-(2-chlorophenyl)pyrimidin-2-yl]propane-1,3-diamine
SMILESNCCCNc1ncc(-c2ccccc2Cl)cn1
InChIInChI=1S/C13H15ClN4/c14-12-5-2-1-4-11(12)10-8-17-13(18-9-10)16-7-3-6-15/h1-2,4-5,8-9H,3,6-7,15H2,(H,16,17,18)
InChIKeyIMCCUTUTFAYTIF-UHFFFAOYSA-N
MW262.74 g/mol
LogP2.56
Rot. Bonds5

About N'-[5-(2-chlorophenyl)pyrimidin-2-yl]propane-1,3-diamine

N'-[5-(2-chlorophenyl)pyrimidin-2-yl]propane-1,3-diamine (PubChem CID 117224166) has the molecular formula C13H15ClN4 and a molecular weight of 262.74 g/mol. Its IUPAC name is N'-[5-(2-chlorophenyl)pyrimidin-2-yl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-[5-(2-chlorophenyl)pyrimidin-2-yl]propane-1,3-diamine
PubChem CID117224166
Molecular FormulaC13H15ClN4
Molecular Weight262.74 g/mol
Exact Mass262.10
IUPAC NameN'-[5-(2-chlorophenyl)pyrimidin-2-yl]propane-1,3-diamine
SMILESNCCCNc1ncc(-c2ccccc2Cl)cn1
InChIInChI=1S/C13H15ClN4/c14-12-5-2-1-4-11(12)10-8-17-13(18-9-10)16-7-3-6-15/h1-2,4-5,8-9H,3,6-7,15H2,(H,16,17,18)
InChIKeyIMCCUTUTFAYTIF-UHFFFAOYSA-N
XLogP2.56
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.74
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-[5-(2-methylphenyl)pyrimidin-2-yl]propane-1,3-diamine
CID 117224164
4-[2-(3-aminopropylamino)pyrimidin-5-yl]phenol
CID 117224175
5-(2-chlorophenyl)pyrimidin-2-amine
CID 66520129
N'-[5-(5-chloro-2-fluorophenyl)pyrimidin-2-yl]ethane-1,2-diamine
CID 116974151
N'-[4-(2-chlorophenyl)-2-cyclopropylpyrimidin-5-yl]propane-1,3-diamine
CID 117211859
N'-[5-(5-bromothiophen-2-yl)pyrimidin-2-yl]propane-1,3-diamine
CID 116974413
3-[[5-(2-bromophenyl)pyrimidin-2-yl]amino]propan-1-ol
CID 116975082
N'-[5-(3-chlorophenoxy)pyrimidin-2-yl]propane-1,3-diamine
CID 117224550
N'-[5-(3-chlorophenyl)pyrimidin-2-yl]ethane-1,2-diamine
CID 117224110
N'-(4-phenylpyrimidin-2-yl)propane-1,3-diamine
CID 117224364
N-methyl-N'-[5-(2-methylphenyl)pyrimidin-2-yl]ethane-1,2-diamine
CID 116974208
N'-[5-(3-chloro-4-fluorophenyl)pyrimidin-2-yl]ethane-1,2-diamine
CID 116974150

Frequently Asked Questions

What is the IUPAC name of N'-[5-(2-chlorophenyl)pyrimidin-2-yl]propane-1,3-diamine?
The IUPAC name of N'-[5-(2-chlorophenyl)pyrimidin-2-yl]propane-1,3-diamine (CID 117224166) is N'-[5-(2-chlorophenyl)pyrimidin-2-yl]propane-1,3-diamine.
What is the SMILES notation for N'-[5-(2-chlorophenyl)pyrimidin-2-yl]propane-1,3-diamine?
The canonical SMILES for N'-[5-(2-chlorophenyl)pyrimidin-2-yl]propane-1,3-diamine is NCCCNc1ncc(-c2ccccc2Cl)cn1.
What is the InChIKey of N'-[5-(2-chlorophenyl)pyrimidin-2-yl]propane-1,3-diamine?
The InChIKey is IMCCUTUTFAYTIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4/c14-12-5-2-1-4-11(12)10-8-17-13(18-9-10)16-7-3-6-15/h1-2,4-5,8-9H,3,6-7,15H2,(H,16,17,18).
What are the key properties of N'-[5-(2-chlorophenyl)pyrimidin-2-yl]propane-1,3-diamine?
N'-[5-(2-chlorophenyl)pyrimidin-2-yl]propane-1,3-diamine has a molecular weight of 262.74 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[5-(2-chlorophenyl)pyrimidin-2-yl]propane-1,3-diamine is sourced from PubChem (CID 117224166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).