2-[(propan-2-ylamino)methyl]-1H-pyrimidin-6-one

C8H13N3O — CID 63362825

IUPAC2-[(propan-2-ylamino)methyl]-1H-pyrimidin-6-one
SMILESCC(C)NCc1nccc(=O)[nH]1
InChIInChI=1S/C8H13N3O/c1-6(2)10-5-7-9-4-3-8(12)11-7/h3-4,6,10H,5H2,1-2H3,(H,9,11,12)
InChIKeyCVCLZJDRGHSGOU-UHFFFAOYSA-N
MW167.21 g/mol
LogP0.27
Rot. Bonds3

About 2-[(propan-2-ylamino)methyl]-1H-pyrimidin-6-one

2-[(propan-2-ylamino)methyl]-1H-pyrimidin-6-one (PubChem CID 63362825) has the molecular formula C8H13N3O and a molecular weight of 167.21 g/mol. Its IUPAC name is 2-[(propan-2-ylamino)methyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(propan-2-ylamino)methyl]-1H-pyrimidin-6-one
PubChem CID63362825
Molecular FormulaC8H13N3O
Molecular Weight167.21 g/mol
Exact Mass167.11
IUPAC Name2-[(propan-2-ylamino)methyl]-1H-pyrimidin-6-one
SMILESCC(C)NCc1nccc(=O)[nH]1
InChIInChI=1S/C8H13N3O/c1-6(2)10-5-7-9-4-3-8(12)11-7/h3-4,6,10H,5H2,1-2H3,(H,9,11,12)
InChIKeyCVCLZJDRGHSGOU-UHFFFAOYSA-N
XLogP0.27
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(propan-2-ylamino)methyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-[(propan-2-ylamino)methyl]-1H-pyrimidin-6-one (CID 63362825) is 2-[(propan-2-ylamino)methyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(propan-2-ylamino)methyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(propan-2-ylamino)methyl]-1H-pyrimidin-6-one is CC(C)NCc1nccc(=O)[nH]1.
What is the InChIKey of 2-[(propan-2-ylamino)methyl]-1H-pyrimidin-6-one?
The InChIKey is CVCLZJDRGHSGOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O/c1-6(2)10-5-7-9-4-3-8(12)11-7/h3-4,6,10H,5H2,1-2H3,(H,9,11,12).
What are the key properties of 2-[(propan-2-ylamino)methyl]-1H-pyrimidin-6-one?
2-[(propan-2-ylamino)methyl]-1H-pyrimidin-6-one has a molecular weight of 167.21 g/mol, XLogP of 0.27, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(propan-2-ylamino)methyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 63362825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).