2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-4-[(propan-2-ylamino)methyl]-1H-pyrimidin-6-one

C16H26N4O — CID 136995942

IUPAC2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-4-[(propan-2-ylamino)methyl]-1H-pyrimidin-6-one
SMILESCC(C)NCc1cc(=O)[nH]c(C2CC3CCC(C2)N3C)n1
InChIInChI=1S/C16H26N4O/c1-10(2)17-9-12-8-15(21)19-16(18-12)11-6-13-4-5-14(7-11)20(13)3/h8,10-11,13-14,17H,4-7,9H2,1-3H3,(H,18,19,21)
InChIKeyAPGDKKBUSRWXGO-UHFFFAOYSA-N
MW290.41 g/mol
LogP1.61
Rot. Bonds4

About 2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-4-[(propan-2-ylamino)methyl]-1H-pyrimidin-6-one

2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-4-[(propan-2-ylamino)methyl]-1H-pyrimidin-6-one (PubChem CID 136995942) has the molecular formula C16H26N4O and a molecular weight of 290.41 g/mol. Its IUPAC name is 2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-4-[(propan-2-ylamino)methyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-4-[(propan-2-ylamino)methyl]-1H-pyrimidin-6-one
PubChem CID136995942
Molecular FormulaC16H26N4O
Molecular Weight290.41 g/mol
Exact Mass290.21
IUPAC Name2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-4-[(propan-2-ylamino)methyl]-1H-pyrimidin-6-one
SMILESCC(C)NCc1cc(=O)[nH]c(C2CC3CCC(C2)N3C)n1
InChIInChI=1S/C16H26N4O/c1-10(2)17-9-12-8-15(21)19-16(18-12)11-6-13-4-5-14(7-11)20(13)3/h8,10-11,13-14,17H,4-7,9H2,1-3H3,(H,18,19,21)
InChIKeyAPGDKKBUSRWXGO-UHFFFAOYSA-N
XLogP1.61
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-4-[(propan-2-ylamino)methyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-4-[(propan-2-ylamino)methyl]-1H-pyrimidin-6-one (CID 136995942) is 2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-4-[(propan-2-ylamino)methyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-4-[(propan-2-ylamino)methyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-4-[(propan-2-ylamino)methyl]-1H-pyrimidin-6-one is CC(C)NCc1cc(=O)[nH]c(C2CC3CCC(C2)N3C)n1.
What is the InChIKey of 2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-4-[(propan-2-ylamino)methyl]-1H-pyrimidin-6-one?
The InChIKey is APGDKKBUSRWXGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O/c1-10(2)17-9-12-8-15(21)19-16(18-12)11-6-13-4-5-14(7-11)20(13)3/h8,10-11,13-14,17H,4-7,9H2,1-3H3,(H,18,19,21).
What are the key properties of 2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-4-[(propan-2-ylamino)methyl]-1H-pyrimidin-6-one?
2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-4-[(propan-2-ylamino)methyl]-1H-pyrimidin-6-one has a molecular weight of 290.41 g/mol, XLogP of 1.61, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-4-[(propan-2-ylamino)methyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 136995942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).