2-amino-5-[[1-(4-chlorophenyl)-7-hydroxyheptylidene]amino]-4-methyl-1H-pyrimidin-6-one

C18H23ClN4O2 — CID 137300973

IUPAC2-amino-5-[[1-(4-chlorophenyl)-7-hydroxyheptylidene]amino]-4-methyl-1H-pyrimidin-6-one
SMILESCc1nc(N)[nH]c(=O)c1/N=C(\CCCCCCO)c1ccc(Cl)cc1
InChIInChI=1S/C18H23ClN4O2/c1-12-16(17(25)23-18(20)21-12)22-15(6-4-2-3-5-11-24)13-7-9-14(19)10-8-13/h7-10,24H,2-6,11H2,1H3,(H3,20,21,23,25)/b22-15+
InChIKeyPTLGOLPCVZVPTE-PXLXIMEGSA-N
MW362.86 g/mol
LogP3.38
Rot. Bonds8

About 2-amino-5-[[1-(4-chlorophenyl)-7-hydroxyheptylidene]amino]-4-methyl-1H-pyrimidin-6-one

2-amino-5-[[1-(4-chlorophenyl)-7-hydroxyheptylidene]amino]-4-methyl-1H-pyrimidin-6-one (PubChem CID 137300973) has the molecular formula C18H23ClN4O2 and a molecular weight of 362.86 g/mol. Its IUPAC name is 2-amino-5-[[1-(4-chlorophenyl)-7-hydroxyheptylidene]amino]-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-amino-5-[[1-(4-chlorophenyl)-7-hydroxyheptylidene]amino]-4-methyl-1H-pyrimidin-6-one
PubChem CID137300973
Molecular FormulaC18H23ClN4O2
Molecular Weight362.86 g/mol
Exact Mass362.15
IUPAC Name2-amino-5-[[1-(4-chlorophenyl)-7-hydroxyheptylidene]amino]-4-methyl-1H-pyrimidin-6-one
SMILESCc1nc(N)[nH]c(=O)c1/N=C(\CCCCCCO)c1ccc(Cl)cc1
InChIInChI=1S/C18H23ClN4O2/c1-12-16(17(25)23-18(20)21-12)22-15(6-4-2-3-5-11-24)13-7-9-14(19)10-8-13/h7-10,24H,2-6,11H2,1H3,(H3,20,21,23,25)/b22-15+
InChIKeyPTLGOLPCVZVPTE-PXLXIMEGSA-N
XLogP3.38
TPSA104.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.86
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[[1-(4-chlorophenyl)-7-hydroxyheptylidene]amino]-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-amino-5-[[1-(4-chlorophenyl)-7-hydroxyheptylidene]amino]-4-methyl-1H-pyrimidin-6-one (CID 137300973) is 2-amino-5-[[1-(4-chlorophenyl)-7-hydroxyheptylidene]amino]-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-amino-5-[[1-(4-chlorophenyl)-7-hydroxyheptylidene]amino]-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-amino-5-[[1-(4-chlorophenyl)-7-hydroxyheptylidene]amino]-4-methyl-1H-pyrimidin-6-one is Cc1nc(N)[nH]c(=O)c1/N=C(\CCCCCCO)c1ccc(Cl)cc1.
What is the InChIKey of 2-amino-5-[[1-(4-chlorophenyl)-7-hydroxyheptylidene]amino]-4-methyl-1H-pyrimidin-6-one?
The InChIKey is PTLGOLPCVZVPTE-PXLXIMEGSA-N. The full InChI is InChI=1S/C18H23ClN4O2/c1-12-16(17(25)23-18(20)21-12)22-15(6-4-2-3-5-11-24)13-7-9-14(19)10-8-13/h7-10,24H,2-6,11H2,1H3,(H3,20,21,23,25)/b22-15+.
What are the key properties of 2-amino-5-[[1-(4-chlorophenyl)-7-hydroxyheptylidene]amino]-4-methyl-1H-pyrimidin-6-one?
2-amino-5-[[1-(4-chlorophenyl)-7-hydroxyheptylidene]amino]-4-methyl-1H-pyrimidin-6-one has a molecular weight of 362.86 g/mol, XLogP of 3.38, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[[1-(4-chlorophenyl)-7-hydroxyheptylidene]amino]-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 137300973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).