4-amino-1-[4-(butylaminomethyl)cyclohexyl]pyrimidin-2-one

C15H26N4O — CID 170194080

IUPAC4-amino-1-[4-(butylaminomethyl)cyclohexyl]pyrimidin-2-one
SMILESCCCCNCC1CCC(n2ccc(N)nc2=O)CC1
InChIInChI=1S/C15H26N4O/c1-2-3-9-17-11-12-4-6-13(7-5-12)19-10-8-14(16)18-15(19)20/h8,10,12-13,17H,2-7,9,11H2,1H3,(H2,16,18,20)
InChIKeyOBOCCSCUWGYFIY-UHFFFAOYSA-N
MW278.40 g/mol
LogP1.95
Rot. Bonds6

About 4-amino-1-[4-(butylaminomethyl)cyclohexyl]pyrimidin-2-one

4-amino-1-[4-(butylaminomethyl)cyclohexyl]pyrimidin-2-one (PubChem CID 170194080) has the molecular formula C15H26N4O and a molecular weight of 278.40 g/mol. Its IUPAC name is 4-amino-1-[4-(butylaminomethyl)cyclohexyl]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[4-(butylaminomethyl)cyclohexyl]pyrimidin-2-one
PubChem CID170194080
Molecular FormulaC15H26N4O
Molecular Weight278.40 g/mol
Exact Mass278.21
IUPAC Name4-amino-1-[4-(butylaminomethyl)cyclohexyl]pyrimidin-2-one
SMILESCCCCNCC1CCC(n2ccc(N)nc2=O)CC1
InChIInChI=1S/C15H26N4O/c1-2-3-9-17-11-12-4-6-13(7-5-12)19-10-8-14(16)18-15(19)20/h8,10,12-13,17H,2-7,9,11H2,1H3,(H2,16,18,20)
InChIKeyOBOCCSCUWGYFIY-UHFFFAOYSA-N
XLogP1.95
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[4-(butylaminomethyl)cyclohexyl]pyrimidin-2-one?
The IUPAC name of 4-amino-1-[4-(butylaminomethyl)cyclohexyl]pyrimidin-2-one (CID 170194080) is 4-amino-1-[4-(butylaminomethyl)cyclohexyl]pyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[4-(butylaminomethyl)cyclohexyl]pyrimidin-2-one?
The canonical SMILES for 4-amino-1-[4-(butylaminomethyl)cyclohexyl]pyrimidin-2-one is CCCCNCC1CCC(n2ccc(N)nc2=O)CC1.
What is the InChIKey of 4-amino-1-[4-(butylaminomethyl)cyclohexyl]pyrimidin-2-one?
The InChIKey is OBOCCSCUWGYFIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4O/c1-2-3-9-17-11-12-4-6-13(7-5-12)19-10-8-14(16)18-15(19)20/h8,10,12-13,17H,2-7,9,11H2,1H3,(H2,16,18,20).
What are the key properties of 4-amino-1-[4-(butylaminomethyl)cyclohexyl]pyrimidin-2-one?
4-amino-1-[4-(butylaminomethyl)cyclohexyl]pyrimidin-2-one has a molecular weight of 278.40 g/mol, XLogP of 1.95, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[4-(butylaminomethyl)cyclohexyl]pyrimidin-2-one is sourced from PubChem (CID 170194080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).