4-methyl-6-oxo-2-propan-2-yl-N-(3,3,3-trifluoro-2-hydroxypropyl)-1H-pyrimidine-5-carboxamide

C12H16F3N3O3 — CID 136689244

IUPAC4-methyl-6-oxo-2-propan-2-yl-N-(3,3,3-trifluoro-2-hydroxypropyl)-1H-pyrimidine-5-carboxamide
SMILESCc1nc(C(C)C)[nH]c(=O)c1C(=O)NCC(O)C(F)(F)F
InChIInChI=1S/C12H16F3N3O3/c1-5(2)9-17-6(3)8(11(21)18-9)10(20)16-4-7(19)12(13,14)15/h5,7,19H,4H2,1-3H3,(H,16,20)(H,17,18,21)
InChIKeyXBIGITKIXALSQS-UHFFFAOYSA-N
MW307.27 g/mol
LogP0.85
Rot. Bonds4

About 4-methyl-6-oxo-2-propan-2-yl-N-(3,3,3-trifluoro-2-hydroxypropyl)-1H-pyrimidine-5-carboxamide

4-methyl-6-oxo-2-propan-2-yl-N-(3,3,3-trifluoro-2-hydroxypropyl)-1H-pyrimidine-5-carboxamide (PubChem CID 136689244) has the molecular formula C12H16F3N3O3 and a molecular weight of 307.27 g/mol. Its IUPAC name is 4-methyl-6-oxo-2-propan-2-yl-N-(3,3,3-trifluoro-2-hydroxypropyl)-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-methyl-6-oxo-2-propan-2-yl-N-(3,3,3-trifluoro-2-hydroxypropyl)-1H-pyrimidine-5-carboxamide
PubChem CID136689244
Molecular FormulaC12H16F3N3O3
Molecular Weight307.27 g/mol
Exact Mass307.11
IUPAC Name4-methyl-6-oxo-2-propan-2-yl-N-(3,3,3-trifluoro-2-hydroxypropyl)-1H-pyrimidine-5-carboxamide
SMILESCc1nc(C(C)C)[nH]c(=O)c1C(=O)NCC(O)C(F)(F)F
InChIInChI=1S/C12H16F3N3O3/c1-5(2)9-17-6(3)8(11(21)18-9)10(20)16-4-7(19)12(13,14)15/h5,7,19H,4H2,1-3H3,(H,16,20)(H,17,18,21)
InChIKeyXBIGITKIXALSQS-UHFFFAOYSA-N
XLogP0.85
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.27
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-cyclopropyl-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide
CID 136737791
N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-4-methyl-6-oxo-2-propan-2-yl-1H-pyrimidine-5-carboxamide
CID 136737792
2-cyclopropyl-N-(2,2-difluoro-3-hydroxypropyl)-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide
CID 136757494
N-(2,2-difluoro-3-hydroxypropyl)-4-methyl-6-oxo-2-propan-2-yl-1H-pyrimidine-5-carboxamide
CID 136785582
2,4-dimethyl-5-[1-[(3,3,3-trifluoro-2-hydroxypropyl)amino]ethyl]-1H-pyrimidin-6-one
CID 136790760
2-cyclopropyl-4-methyl-6-oxo-N-(3,3,3-trifluoro-2-hydroxypropyl)-1H-pyrimidine-5-carboxamide
CID 136790791
2-cyclopropyl-N-(3,3-difluoro-2-hydroxypropyl)-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide
CID 136790792
N-(3,3-difluoro-2-hydroxypropyl)-4-methyl-6-oxo-2-propan-2-yl-1H-pyrimidine-5-carboxamide
CID 136797849
5-[1-[(3,3-difluoro-2-hydroxypropyl)amino]ethyl]-2,4-dimethyl-1H-pyrimidin-6-one
CID 136948163
5-(3-hydroxypyrrolidine-1-carbonyl)-4-methyl-2-propan-2-yl-1H-pyrimidin-6-one
CID 135971323
N-(2-hydroxy-3-methoxypropyl)-N,4-dimethyl-6-oxo-2-propan-2-yl-1H-pyrimidine-5-carboxamide
CID 135998949
2-cyclopropyl-N,N-bis(2-hydroxyethyl)-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide
CID 136033621

Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-oxo-2-propan-2-yl-N-(3,3,3-trifluoro-2-hydroxypropyl)-1H-pyrimidine-5-carboxamide?
The IUPAC name of 4-methyl-6-oxo-2-propan-2-yl-N-(3,3,3-trifluoro-2-hydroxypropyl)-1H-pyrimidine-5-carboxamide (CID 136689244) is 4-methyl-6-oxo-2-propan-2-yl-N-(3,3,3-trifluoro-2-hydroxypropyl)-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for 4-methyl-6-oxo-2-propan-2-yl-N-(3,3,3-trifluoro-2-hydroxypropyl)-1H-pyrimidine-5-carboxamide?
The canonical SMILES for 4-methyl-6-oxo-2-propan-2-yl-N-(3,3,3-trifluoro-2-hydroxypropyl)-1H-pyrimidine-5-carboxamide is Cc1nc(C(C)C)[nH]c(=O)c1C(=O)NCC(O)C(F)(F)F.
What is the InChIKey of 4-methyl-6-oxo-2-propan-2-yl-N-(3,3,3-trifluoro-2-hydroxypropyl)-1H-pyrimidine-5-carboxamide?
The InChIKey is XBIGITKIXALSQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O3/c1-5(2)9-17-6(3)8(11(21)18-9)10(20)16-4-7(19)12(13,14)15/h5,7,19H,4H2,1-3H3,(H,16,20)(H,17,18,21).
What are the key properties of 4-methyl-6-oxo-2-propan-2-yl-N-(3,3,3-trifluoro-2-hydroxypropyl)-1H-pyrimidine-5-carboxamide?
4-methyl-6-oxo-2-propan-2-yl-N-(3,3,3-trifluoro-2-hydroxypropyl)-1H-pyrimidine-5-carboxamide has a molecular weight of 307.27 g/mol, XLogP of 0.85, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-oxo-2-propan-2-yl-N-(3,3,3-trifluoro-2-hydroxypropyl)-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 136689244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).