2-amino-5-(4-methylheptan-4-yl)-1H-pyrimidin-6-one

C12H21N3O — CID 170004309

IUPAC2-amino-5-(4-methylheptan-4-yl)-1H-pyrimidin-6-one
SMILESCCCC(C)(CCC)c1cnc(N)[nH]c1=O
InChIInChI=1S/C12H21N3O/c1-4-6-12(3,7-5-2)9-8-14-11(13)15-10(9)16/h8H,4-7H2,1-3H3,(H3,13,14,15,16)
InChIKeyCWBDFPQXGWGLFO-UHFFFAOYSA-N
MW223.32 g/mol
LogP2.21
Rot. Bonds5

About 2-amino-5-(4-methylheptan-4-yl)-1H-pyrimidin-6-one

2-amino-5-(4-methylheptan-4-yl)-1H-pyrimidin-6-one (PubChem CID 170004309) has the molecular formula C12H21N3O and a molecular weight of 223.32 g/mol. Its IUPAC name is 2-amino-5-(4-methylheptan-4-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-amino-5-(4-methylheptan-4-yl)-1H-pyrimidin-6-one
PubChem CID170004309
Molecular FormulaC12H21N3O
Molecular Weight223.32 g/mol
Exact Mass223.17
IUPAC Name2-amino-5-(4-methylheptan-4-yl)-1H-pyrimidin-6-one
SMILESCCCC(C)(CCC)c1cnc(N)[nH]c1=O
InChIInChI=1S/C12H21N3O/c1-4-6-12(3,7-5-2)9-8-14-11(13)15-10(9)16/h8H,4-7H2,1-3H3,(H3,13,14,15,16)
InChIKeyCWBDFPQXGWGLFO-UHFFFAOYSA-N
XLogP2.21
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(4-methylheptan-4-yl)-1H-pyrimidin-6-one?
The IUPAC name of 2-amino-5-(4-methylheptan-4-yl)-1H-pyrimidin-6-one (CID 170004309) is 2-amino-5-(4-methylheptan-4-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-amino-5-(4-methylheptan-4-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-amino-5-(4-methylheptan-4-yl)-1H-pyrimidin-6-one is CCCC(C)(CCC)c1cnc(N)[nH]c1=O.
What is the InChIKey of 2-amino-5-(4-methylheptan-4-yl)-1H-pyrimidin-6-one?
The InChIKey is CWBDFPQXGWGLFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O/c1-4-6-12(3,7-5-2)9-8-14-11(13)15-10(9)16/h8H,4-7H2,1-3H3,(H3,13,14,15,16).
What are the key properties of 2-amino-5-(4-methylheptan-4-yl)-1H-pyrimidin-6-one?
2-amino-5-(4-methylheptan-4-yl)-1H-pyrimidin-6-one has a molecular weight of 223.32 g/mol, XLogP of 2.21, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(4-methylheptan-4-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 170004309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).