2-(4-butylanilino)-4-propyl-1H-pyrimidin-6-one

C17H23N3O — CID 135509364

IUPAC2-(4-butylanilino)-4-propyl-1H-pyrimidin-6-one
SMILESCCCCc1ccc(Nc2nc(CCC)cc(=O)[nH]2)cc1
InChIInChI=1S/C17H23N3O/c1-3-5-7-13-8-10-14(11-9-13)18-17-19-15(6-4-2)12-16(21)20-17/h8-12H,3-7H2,1-2H3,(H2,18,19,20,21)
InChIKeyRCSIVKKBQQABIF-UHFFFAOYSA-N
MW285.39 g/mol
LogP3.81
Rot. Bonds7

About 2-(4-butylanilino)-4-propyl-1H-pyrimidin-6-one

2-(4-butylanilino)-4-propyl-1H-pyrimidin-6-one (PubChem CID 135509364) has the molecular formula C17H23N3O and a molecular weight of 285.39 g/mol. Its IUPAC name is 2-(4-butylanilino)-4-propyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(4-butylanilino)-4-propyl-1H-pyrimidin-6-one
PubChem CID135509364
Molecular FormulaC17H23N3O
Molecular Weight285.39 g/mol
Exact Mass285.18
IUPAC Name2-(4-butylanilino)-4-propyl-1H-pyrimidin-6-one
SMILESCCCCc1ccc(Nc2nc(CCC)cc(=O)[nH]2)cc1
InChIInChI=1S/C17H23N3O/c1-3-5-7-13-8-10-14(11-9-13)18-17-19-15(6-4-2)12-16(21)20-17/h8-12H,3-7H2,1-2H3,(H2,18,19,20,21)
InChIKeyRCSIVKKBQQABIF-UHFFFAOYSA-N
XLogP3.81
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-butylanilino)-4-propyl-1H-pyrimidin-6-one?
The IUPAC name of 2-(4-butylanilino)-4-propyl-1H-pyrimidin-6-one (CID 135509364) is 2-(4-butylanilino)-4-propyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(4-butylanilino)-4-propyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-(4-butylanilino)-4-propyl-1H-pyrimidin-6-one is CCCCc1ccc(Nc2nc(CCC)cc(=O)[nH]2)cc1.
What is the InChIKey of 2-(4-butylanilino)-4-propyl-1H-pyrimidin-6-one?
The InChIKey is RCSIVKKBQQABIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O/c1-3-5-7-13-8-10-14(11-9-13)18-17-19-15(6-4-2)12-16(21)20-17/h8-12H,3-7H2,1-2H3,(H2,18,19,20,21).
What are the key properties of 2-(4-butylanilino)-4-propyl-1H-pyrimidin-6-one?
2-(4-butylanilino)-4-propyl-1H-pyrimidin-6-one has a molecular weight of 285.39 g/mol, XLogP of 3.81, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butylanilino)-4-propyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135509364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).