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

C12H17F2N3O3 — CID 136785582

IUPACN-(2,2-difluoro-3-hydroxypropyl)-4-methyl-6-oxo-2-propan-2-yl-1H-pyrimidine-5-carboxamide
SMILESCc1nc(C(C)C)[nH]c(=O)c1C(=O)NCC(F)(F)CO
InChIInChI=1S/C12H17F2N3O3/c1-6(2)9-16-7(3)8(11(20)17-9)10(19)15-4-12(13,14)5-18/h6,18H,4-5H2,1-3H3,(H,15,19)(H,16,17,20)
InChIKeyDHZMJOLSLFCKNA-UHFFFAOYSA-N
MW289.28 g/mol
LogP0.56
Rot. Bonds5

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

N-(2,2-difluoro-3-hydroxypropyl)-4-methyl-6-oxo-2-propan-2-yl-1H-pyrimidine-5-carboxamide (PubChem CID 136785582) has the molecular formula C12H17F2N3O3 and a molecular weight of 289.28 g/mol. Its IUPAC name is N-(2,2-difluoro-3-hydroxypropyl)-4-methyl-6-oxo-2-propan-2-yl-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(2,2-difluoro-3-hydroxypropyl)-4-methyl-6-oxo-2-propan-2-yl-1H-pyrimidine-5-carboxamide
PubChem CID136785582
Molecular FormulaC12H17F2N3O3
Molecular Weight289.28 g/mol
Exact Mass289.12
IUPAC NameN-(2,2-difluoro-3-hydroxypropyl)-4-methyl-6-oxo-2-propan-2-yl-1H-pyrimidine-5-carboxamide
SMILESCc1nc(C(C)C)[nH]c(=O)c1C(=O)NCC(F)(F)CO
InChIInChI=1S/C12H17F2N3O3/c1-6(2)9-16-7(3)8(11(20)17-9)10(19)15-4-12(13,14)5-18/h6,18H,4-5H2,1-3H3,(H,15,19)(H,16,17,20)
InChIKeyDHZMJOLSLFCKNA-UHFFFAOYSA-N
XLogP0.56
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.28
LogP ≤ 50.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-6-oxo-2-propan-2-yl-N-(3,3,3-trifluoro-2-hydroxypropyl)-1H-pyrimidine-5-carboxamide
CID 136689244
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
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-[(2,2-difluoro-3-hydroxypropyl)amino]ethyl]-2,4-dimethyl-1H-pyrimidin-6-one
CID 136849691
N,N-bis(2-hydroxyethyl)-4-methyl-6-oxo-2-propan-2-yl-1H-pyrimidine-5-carboxamide
CID 136033622
2-cyclopropyl-N-(1-hydroxybutan-2-yl)-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide
CID 136035859
N-ethyl-4-methyl-6-oxo-2-propan-2-yl-1H-pyrimidine-5-carboxamide
CID 136062321
4-methyl-N-(2-methylpropyl)-6-oxo-2-propan-2-yl-1H-pyrimidine-5-carboxamide
CID 136062323

Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoro-3-hydroxypropyl)-4-methyl-6-oxo-2-propan-2-yl-1H-pyrimidine-5-carboxamide?
The IUPAC name of N-(2,2-difluoro-3-hydroxypropyl)-4-methyl-6-oxo-2-propan-2-yl-1H-pyrimidine-5-carboxamide (CID 136785582) is N-(2,2-difluoro-3-hydroxypropyl)-4-methyl-6-oxo-2-propan-2-yl-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for N-(2,2-difluoro-3-hydroxypropyl)-4-methyl-6-oxo-2-propan-2-yl-1H-pyrimidine-5-carboxamide?
The canonical SMILES for N-(2,2-difluoro-3-hydroxypropyl)-4-methyl-6-oxo-2-propan-2-yl-1H-pyrimidine-5-carboxamide is Cc1nc(C(C)C)[nH]c(=O)c1C(=O)NCC(F)(F)CO.
What is the InChIKey of N-(2,2-difluoro-3-hydroxypropyl)-4-methyl-6-oxo-2-propan-2-yl-1H-pyrimidine-5-carboxamide?
The InChIKey is DHZMJOLSLFCKNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2N3O3/c1-6(2)9-16-7(3)8(11(20)17-9)10(19)15-4-12(13,14)5-18/h6,18H,4-5H2,1-3H3,(H,15,19)(H,16,17,20).
What are the key properties of N-(2,2-difluoro-3-hydroxypropyl)-4-methyl-6-oxo-2-propan-2-yl-1H-pyrimidine-5-carboxamide?
N-(2,2-difluoro-3-hydroxypropyl)-4-methyl-6-oxo-2-propan-2-yl-1H-pyrimidine-5-carboxamide has a molecular weight of 289.28 g/mol, XLogP of 0.56, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoro-3-hydroxypropyl)-4-methyl-6-oxo-2-propan-2-yl-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 136785582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).