2-propan-2-yl-4-(1,3-thiazol-5-ylmethylamino)-1H-pyrimidin-6-one

C11H14N4OS — CID 136977422

IUPAC2-propan-2-yl-4-(1,3-thiazol-5-ylmethylamino)-1H-pyrimidin-6-one
SMILESCC(C)c1nc(NCc2cncs2)cc(=O)[nH]1
InChIInChI=1S/C11H14N4OS/c1-7(2)11-14-9(3-10(16)15-11)13-5-8-4-12-6-17-8/h3-4,6-7H,5H2,1-2H3,(H2,13,14,15,16)
InChIKeyYCNKAJFKXJEGPS-UHFFFAOYSA-N
MW250.33 g/mol
LogP1.96
Rot. Bonds4

About 2-propan-2-yl-4-(1,3-thiazol-5-ylmethylamino)-1H-pyrimidin-6-one

2-propan-2-yl-4-(1,3-thiazol-5-ylmethylamino)-1H-pyrimidin-6-one (PubChem CID 136977422) has the molecular formula C11H14N4OS and a molecular weight of 250.33 g/mol. Its IUPAC name is 2-propan-2-yl-4-(1,3-thiazol-5-ylmethylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-propan-2-yl-4-(1,3-thiazol-5-ylmethylamino)-1H-pyrimidin-6-one
PubChem CID136977422
Molecular FormulaC11H14N4OS
Molecular Weight250.33 g/mol
Exact Mass250.09
IUPAC Name2-propan-2-yl-4-(1,3-thiazol-5-ylmethylamino)-1H-pyrimidin-6-one
SMILESCC(C)c1nc(NCc2cncs2)cc(=O)[nH]1
InChIInChI=1S/C11H14N4OS/c1-7(2)11-14-9(3-10(16)15-11)13-5-8-4-12-6-17-8/h3-4,6-7H,5H2,1-2H3,(H2,13,14,15,16)
InChIKeyYCNKAJFKXJEGPS-UHFFFAOYSA-N
XLogP1.96
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.33
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-4-(1,3-thiazol-5-ylmethylamino)-1H-pyrimidin-6-one?
The IUPAC name of 2-propan-2-yl-4-(1,3-thiazol-5-ylmethylamino)-1H-pyrimidin-6-one (CID 136977422) is 2-propan-2-yl-4-(1,3-thiazol-5-ylmethylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-propan-2-yl-4-(1,3-thiazol-5-ylmethylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 2-propan-2-yl-4-(1,3-thiazol-5-ylmethylamino)-1H-pyrimidin-6-one is CC(C)c1nc(NCc2cncs2)cc(=O)[nH]1.
What is the InChIKey of 2-propan-2-yl-4-(1,3-thiazol-5-ylmethylamino)-1H-pyrimidin-6-one?
The InChIKey is YCNKAJFKXJEGPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4OS/c1-7(2)11-14-9(3-10(16)15-11)13-5-8-4-12-6-17-8/h3-4,6-7H,5H2,1-2H3,(H2,13,14,15,16).
What are the key properties of 2-propan-2-yl-4-(1,3-thiazol-5-ylmethylamino)-1H-pyrimidin-6-one?
2-propan-2-yl-4-(1,3-thiazol-5-ylmethylamino)-1H-pyrimidin-6-one has a molecular weight of 250.33 g/mol, XLogP of 1.96, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-4-(1,3-thiazol-5-ylmethylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136977422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).