N-(3-amino-2,2-difluoropropyl)-2-tert-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide

C13H20F2N4O2 — CID 137081390

IUPACN-(3-amino-2,2-difluoropropyl)-2-tert-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide
SMILESCc1nc(C(C)(C)C)[nH]c(=O)c1C(=O)NCC(F)(F)CN
InChIInChI=1S/C13H20F2N4O2/c1-7-8(9(20)17-6-13(14,15)5-16)10(21)19-11(18-7)12(2,3)4/h5-6,16H2,1-4H3,(H,17,20)(H,18,19,21)
InChIKeyPPGXUODYGOPFMV-UHFFFAOYSA-N
MW302.33 g/mol
LogP0.70
Rot. Bonds4

About N-(3-amino-2,2-difluoropropyl)-2-tert-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide

N-(3-amino-2,2-difluoropropyl)-2-tert-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide (PubChem CID 137081390) has the molecular formula C13H20F2N4O2 and a molecular weight of 302.33 g/mol. Its IUPAC name is N-(3-amino-2,2-difluoropropyl)-2-tert-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(3-amino-2,2-difluoropropyl)-2-tert-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide
PubChem CID137081390
Molecular FormulaC13H20F2N4O2
Molecular Weight302.33 g/mol
Exact Mass302.16
IUPAC NameN-(3-amino-2,2-difluoropropyl)-2-tert-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide
SMILESCc1nc(C(C)(C)C)[nH]c(=O)c1C(=O)NCC(F)(F)CN
InChIInChI=1S/C13H20F2N4O2/c1-7-8(9(20)17-6-13(14,15)5-16)10(21)19-11(18-7)12(2,3)4/h5-6,16H2,1-4H3,(H,17,20)(H,18,19,21)
InChIKeyPPGXUODYGOPFMV-UHFFFAOYSA-N
XLogP0.70
TPSA100.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-Tert-butyl-4-hydroxy-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide
CID 70787534
2-(2-aminoethyl)-5-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136197474
5-methyl-2-[2-(methylamino)ethyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136197484
2-tert-butyl-N-ethyl-4-methyl-6-oxo-N-(3,3,3-trifluoropropyl)-1H-pyrimidine-5-carboxamide
CID 136226460
N-(3-amino-2,2-difluoropropyl)-2-tert-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide;hydrochloride
CID 137081389
2-tert-butyl-4-methyl-6-oxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1H-pyrimidine-5-carboxamide;hydrochloride
CID 137161908
2-tert-butyl-4-methyl-6-oxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1H-pyrimidine-5-carboxamide
CID 137161909
2-tert-butyl-N-(4,4-difluorocyclohexyl)-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide
CID 154781994
4-methyl-6-oxo-N,2-di(propan-2-yl)-1H-pyrimidine-5-carboxamide
CID 136062311
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
N-butan-2-yl-4-methyl-6-oxo-2-propan-2-yl-1H-pyrimidine-5-carboxamide
CID 136062324

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-2,2-difluoropropyl)-2-tert-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide?
The IUPAC name of N-(3-amino-2,2-difluoropropyl)-2-tert-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide (CID 137081390) is N-(3-amino-2,2-difluoropropyl)-2-tert-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for N-(3-amino-2,2-difluoropropyl)-2-tert-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide?
The canonical SMILES for N-(3-amino-2,2-difluoropropyl)-2-tert-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide is Cc1nc(C(C)(C)C)[nH]c(=O)c1C(=O)NCC(F)(F)CN.
What is the InChIKey of N-(3-amino-2,2-difluoropropyl)-2-tert-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide?
The InChIKey is PPGXUODYGOPFMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F2N4O2/c1-7-8(9(20)17-6-13(14,15)5-16)10(21)19-11(18-7)12(2,3)4/h5-6,16H2,1-4H3,(H,17,20)(H,18,19,21).
What are the key properties of N-(3-amino-2,2-difluoropropyl)-2-tert-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide?
N-(3-amino-2,2-difluoropropyl)-2-tert-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide has a molecular weight of 302.33 g/mol, XLogP of 0.70, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-2,2-difluoropropyl)-2-tert-butyl-4-methyl-6-oxo-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 137081390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).