N'-(5-chloro-2-methoxypyrimidin-4-yl)-N'-(4-methylphenyl)propane-1,3-diamine

C15H19ClN4O — CID 80747253

IUPACN'-(5-chloro-2-methoxypyrimidin-4-yl)-N'-(4-methylphenyl)propane-1,3-diamine
SMILESCOc1ncc(Cl)c(N(CCCN)c2ccc(C)cc2)n1
InChIInChI=1S/C15H19ClN4O/c1-11-4-6-12(7-5-11)20(9-3-8-17)14-13(16)10-18-15(19-14)21-2/h4-7,10H,3,8-9,17H2,1-2H3
InChIKeyCPDGDEAKUGHHQP-UHFFFAOYSA-N
MW306.80 g/mol
LogP2.93
Rot. Bonds6

About N'-(5-chloro-2-methoxypyrimidin-4-yl)-N'-(4-methylphenyl)propane-1,3-diamine

N'-(5-chloro-2-methoxypyrimidin-4-yl)-N'-(4-methylphenyl)propane-1,3-diamine (PubChem CID 80747253) has the molecular formula C15H19ClN4O and a molecular weight of 306.80 g/mol. Its IUPAC name is N'-(5-chloro-2-methoxypyrimidin-4-yl)-N'-(4-methylphenyl)propane-1,3-diamine.

Molecular Properties

Compound NameN'-(5-chloro-2-methoxypyrimidin-4-yl)-N'-(4-methylphenyl)propane-1,3-diamine
PubChem CID80747253
Molecular FormulaC15H19ClN4O
Molecular Weight306.80 g/mol
Exact Mass306.12
IUPAC NameN'-(5-chloro-2-methoxypyrimidin-4-yl)-N'-(4-methylphenyl)propane-1,3-diamine
SMILESCOc1ncc(Cl)c(N(CCCN)c2ccc(C)cc2)n1
InChIInChI=1S/C15H19ClN4O/c1-11-4-6-12(7-5-11)20(9-3-8-17)14-13(16)10-18-15(19-14)21-2/h4-7,10H,3,8-9,17H2,1-2H3
InChIKeyCPDGDEAKUGHHQP-UHFFFAOYSA-N
XLogP2.93
TPSA64.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.80
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N'-(5-chloro-2-methoxypyrimidin-4-yl)-N'-(4-methylphenyl)propane-1,3-diamine?
The IUPAC name of N'-(5-chloro-2-methoxypyrimidin-4-yl)-N'-(4-methylphenyl)propane-1,3-diamine (CID 80747253) is N'-(5-chloro-2-methoxypyrimidin-4-yl)-N'-(4-methylphenyl)propane-1,3-diamine.
What is the SMILES notation for N'-(5-chloro-2-methoxypyrimidin-4-yl)-N'-(4-methylphenyl)propane-1,3-diamine?
The canonical SMILES for N'-(5-chloro-2-methoxypyrimidin-4-yl)-N'-(4-methylphenyl)propane-1,3-diamine is COc1ncc(Cl)c(N(CCCN)c2ccc(C)cc2)n1.
What is the InChIKey of N'-(5-chloro-2-methoxypyrimidin-4-yl)-N'-(4-methylphenyl)propane-1,3-diamine?
The InChIKey is CPDGDEAKUGHHQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN4O/c1-11-4-6-12(7-5-11)20(9-3-8-17)14-13(16)10-18-15(19-14)21-2/h4-7,10H,3,8-9,17H2,1-2H3.
What are the key properties of N'-(5-chloro-2-methoxypyrimidin-4-yl)-N'-(4-methylphenyl)propane-1,3-diamine?
N'-(5-chloro-2-methoxypyrimidin-4-yl)-N'-(4-methylphenyl)propane-1,3-diamine has a molecular weight of 306.80 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(5-chloro-2-methoxypyrimidin-4-yl)-N'-(4-methylphenyl)propane-1,3-diamine is sourced from PubChem (CID 80747253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).