5-chloro-4-(7-methyloctylamino)-1H-pyrimidin-6-one

C13H22ClN3O — CID 136701813

IUPAC5-chloro-4-(7-methyloctylamino)-1H-pyrimidin-6-one
SMILESCC(C)CCCCCCNc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C13H22ClN3O/c1-10(2)7-5-3-4-6-8-15-12-11(14)13(18)17-9-16-12/h9-10H,3-8H2,1-2H3,(H2,15,16,17,18)
InChIKeyNCBMSANKAVBPRL-UHFFFAOYSA-N
MW271.79 g/mol
LogP3.44
Rot. Bonds8

About 5-chloro-4-(7-methyloctylamino)-1H-pyrimidin-6-one

5-chloro-4-(7-methyloctylamino)-1H-pyrimidin-6-one (PubChem CID 136701813) has the molecular formula C13H22ClN3O and a molecular weight of 271.79 g/mol. Its IUPAC name is 5-chloro-4-(7-methyloctylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-(7-methyloctylamino)-1H-pyrimidin-6-one
PubChem CID136701813
Molecular FormulaC13H22ClN3O
Molecular Weight271.79 g/mol
Exact Mass271.15
IUPAC Name5-chloro-4-(7-methyloctylamino)-1H-pyrimidin-6-one
SMILESCC(C)CCCCCCNc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C13H22ClN3O/c1-10(2)7-5-3-4-6-8-15-12-11(14)13(18)17-9-16-12/h9-10H,3-8H2,1-2H3,(H2,15,16,17,18)
InChIKeyNCBMSANKAVBPRL-UHFFFAOYSA-N
XLogP3.44
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.79
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-iodo-4-(7-methyloctylamino)-1H-pyrimidin-6-one
CID 136701815
5-bromo-4-(7-methyloctylamino)-1H-pyrimidin-6-one
CID 136701816
4-[2-(2-aminoethyl)pentylamino]-5-chloro-1H-pyrimidin-6-one
CID 136704106
5-chloro-4-[2-(2-chloroethyl)pentylamino]-1H-pyrimidin-6-one
CID 136704114
5-chloro-4-[cyclobutylmethyl(ethyl)amino]-1H-pyrimidin-6-one
CID 136716231
5-chloro-4-[(1-ethylcyclopentyl)methylamino]-1H-pyrimidin-6-one
CID 136723582
5-chloro-4-(octan-4-ylamino)-1H-pyrimidin-6-one
CID 136731496
5-chloro-4-[(3-methyl-2-propan-2-ylbutyl)amino]-1H-pyrimidin-6-one
CID 136750469
4-(6-aminohexylamino)-5-chloro-1H-pyrimidin-6-one
CID 136755778
5-chloro-4-[(1-methylcyclohexyl)methylamino]-1H-pyrimidin-6-one
CID 136794534
5-chloro-4-[(4-methylcyclohexyl)amino]-1H-pyrimidin-6-one
CID 136825668
4-[5-aminopentyl(methyl)amino]-5-chloro-1H-pyrimidin-6-one
CID 136829851

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(7-methyloctylamino)-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-(7-methyloctylamino)-1H-pyrimidin-6-one (CID 136701813) is 5-chloro-4-(7-methyloctylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-(7-methyloctylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-(7-methyloctylamino)-1H-pyrimidin-6-one is CC(C)CCCCCCNc1nc[nH]c(=O)c1Cl.
What is the InChIKey of 5-chloro-4-(7-methyloctylamino)-1H-pyrimidin-6-one?
The InChIKey is NCBMSANKAVBPRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClN3O/c1-10(2)7-5-3-4-6-8-15-12-11(14)13(18)17-9-16-12/h9-10H,3-8H2,1-2H3,(H2,15,16,17,18).
What are the key properties of 5-chloro-4-(7-methyloctylamino)-1H-pyrimidin-6-one?
5-chloro-4-(7-methyloctylamino)-1H-pyrimidin-6-one has a molecular weight of 271.79 g/mol, XLogP of 3.44, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(7-methyloctylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136701813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).