2-[(4-chlorophenyl)methylamino]-4-propyl-1H-pyrimidin-6-one

C14H16ClN3O — CID 135459609

IUPAC2-[(4-chlorophenyl)methylamino]-4-propyl-1H-pyrimidin-6-one
SMILESCCCc1cc(=O)[nH]c(NCc2ccc(Cl)cc2)n1
InChIInChI=1S/C14H16ClN3O/c1-2-3-12-8-13(19)18-14(17-12)16-9-10-4-6-11(15)7-5-10/h4-8H,2-3,9H2,1H3,(H2,16,17,18,19)
InChIKeyKRGAPZCYQYELMG-UHFFFAOYSA-N
MW277.75 g/mol
LogP2.99
Rot. Bonds5

About 2-[(4-chlorophenyl)methylamino]-4-propyl-1H-pyrimidin-6-one

2-[(4-chlorophenyl)methylamino]-4-propyl-1H-pyrimidin-6-one (PubChem CID 135459609) has the molecular formula C14H16ClN3O and a molecular weight of 277.75 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylamino]-4-propyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylamino]-4-propyl-1H-pyrimidin-6-one
PubChem CID135459609
Molecular FormulaC14H16ClN3O
Molecular Weight277.75 g/mol
Exact Mass277.10
IUPAC Name2-[(4-chlorophenyl)methylamino]-4-propyl-1H-pyrimidin-6-one
SMILESCCCc1cc(=O)[nH]c(NCc2ccc(Cl)cc2)n1
InChIInChI=1S/C14H16ClN3O/c1-2-3-12-8-13(19)18-14(17-12)16-9-10-4-6-11(15)7-5-10/h4-8H,2-3,9H2,1H3,(H2,16,17,18,19)
InChIKeyKRGAPZCYQYELMG-UHFFFAOYSA-N
XLogP2.99
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.75
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylamino]-4-propyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[(4-chlorophenyl)methylamino]-4-propyl-1H-pyrimidin-6-one (CID 135459609) is 2-[(4-chlorophenyl)methylamino]-4-propyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(4-chlorophenyl)methylamino]-4-propyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(4-chlorophenyl)methylamino]-4-propyl-1H-pyrimidin-6-one is CCCc1cc(=O)[nH]c(NCc2ccc(Cl)cc2)n1.
What is the InChIKey of 2-[(4-chlorophenyl)methylamino]-4-propyl-1H-pyrimidin-6-one?
The InChIKey is KRGAPZCYQYELMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O/c1-2-3-12-8-13(19)18-14(17-12)16-9-10-4-6-11(15)7-5-10/h4-8H,2-3,9H2,1H3,(H2,16,17,18,19).
What are the key properties of 2-[(4-chlorophenyl)methylamino]-4-propyl-1H-pyrimidin-6-one?
2-[(4-chlorophenyl)methylamino]-4-propyl-1H-pyrimidin-6-one has a molecular weight of 277.75 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylamino]-4-propyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135459609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).