N-[(1R)-2,2-dimethyl-1-[3-nitro-4-(trifluoromethyl)phenyl]propyl]-6-oxo-2-pyrimidin-2-yl-1H-pyrimidine-4-carboxamide

C21H19F3N6O4 — CID 140765739

IUPACN-[(1R)-2,2-dimethyl-1-[3-nitro-4-(trifluoromethyl)phenyl]propyl]-6-oxo-2-pyrimidin-2-yl-1H-pyrimidine-4-carboxamide
SMILESCC(C)(C)[C@@H](NC(=O)c1cc(=O)[nH]c(-c2ncccn2)n1)c1ccc(C(F)(F)F)c([N+](=O)[O-])c1
InChIInChI=1S/C21H19F3N6O4/c1-20(2,3)16(11-5-6-12(21(22,23)24)14(9-11)30(33)34)29-19(32)13-10-15(31)28-18(27-13)17-25-7-4-8-26-17/h4-10,16H,1-3H3,(H,29,32)(H,27,28,31)/t16-/m0/s1
InChIKeyRXOJLMUVVTYYTD-INIZCTEOSA-N
MW476.42 g/mol
LogP3.67
Rot. Bonds5

About N-[(1R)-2,2-dimethyl-1-[3-nitro-4-(trifluoromethyl)phenyl]propyl]-6-oxo-2-pyrimidin-2-yl-1H-pyrimidine-4-carboxamide

N-[(1R)-2,2-dimethyl-1-[3-nitro-4-(trifluoromethyl)phenyl]propyl]-6-oxo-2-pyrimidin-2-yl-1H-pyrimidine-4-carboxamide (PubChem CID 140765739) has the molecular formula C21H19F3N6O4 and a molecular weight of 476.42 g/mol. Its IUPAC name is N-[(1R)-2,2-dimethyl-1-[3-nitro-4-(trifluoromethyl)phenyl]propyl]-6-oxo-2-pyrimidin-2-yl-1H-pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[(1R)-2,2-dimethyl-1-[3-nitro-4-(trifluoromethyl)phenyl]propyl]-6-oxo-2-pyrimidin-2-yl-1H-pyrimidine-4-carboxamide
PubChem CID140765739
Molecular FormulaC21H19F3N6O4
Molecular Weight476.42 g/mol
Exact Mass476.14
IUPAC NameN-[(1R)-2,2-dimethyl-1-[3-nitro-4-(trifluoromethyl)phenyl]propyl]-6-oxo-2-pyrimidin-2-yl-1H-pyrimidine-4-carboxamide
SMILESCC(C)(C)[C@@H](NC(=O)c1cc(=O)[nH]c(-c2ncccn2)n1)c1ccc(C(F)(F)F)c([N+](=O)[O-])c1
InChIInChI=1S/C21H19F3N6O4/c1-20(2,3)16(11-5-6-12(21(22,23)24)14(9-11)30(33)34)29-19(32)13-10-15(31)28-18(27-13)17-25-7-4-8-26-17/h4-10,16H,1-3H3,(H,29,32)(H,27,28,31)/t16-/m0/s1
InChIKeyRXOJLMUVVTYYTD-INIZCTEOSA-N
XLogP3.67
TPSA143.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.42
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[2-[[5-Nitro-4-(2,4,6-trimethylanilino)pyrimidin-2-yl]amino]ethyl]pyrimidine-2,4-dione
CID 129908864
US9815796, Example 567
CID 139268490
N-[5-methyl-2-[[2-[(5-methyl-2-oxo-1H-pyridin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 90330876
3-nitro-5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]-1H-pyridin-2-one
CID 10206108
3-nitro-5-[2-(1-phenylethylamino)pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]-1H-pyridin-2-one
CID 22452590
2-[3-Nitro-4-(trifluoromethyl)anilino]-8-pentan-3-ylpyrido[2,3-d]pyrimidin-7-one
CID 69904682
3-(4-Methyl-3-nitrophenyl)-3-[[2-[5-(pyrimidin-2-ylamino)pentanoylamino]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid
CID 70012234
3-(4-Methyl-3-nitrophenyl)-3-[[2-[4-(pyrimidin-2-ylamino)butanoylamino]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid
CID 70012506
2-[3-Nitro-4-(trifluoromethyl)anilino]-8-pentylpyrido[2,3-d]pyrimidin-7-one
CID 70111398
(2,2,2-Trifluoroacetyl) 3-(4-methyl-3-nitrophenyl)-3-[[2-[5-(pyrimidin-2-ylamino)pentanoylamino]acetyl]amino]propanoate
CID 88105534
(2,2,2-Trifluoroacetyl) 3-(4-methyl-3-nitrophenyl)-3-[[2-[4-(pyrimidin-2-ylamino)butanoylamino]acetyl]amino]propanoate
CID 88105800
1-[3-(5-Methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea
CID 89310678

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2,2-dimethyl-1-[3-nitro-4-(trifluoromethyl)phenyl]propyl]-6-oxo-2-pyrimidin-2-yl-1H-pyrimidine-4-carboxamide?
The IUPAC name of N-[(1R)-2,2-dimethyl-1-[3-nitro-4-(trifluoromethyl)phenyl]propyl]-6-oxo-2-pyrimidin-2-yl-1H-pyrimidine-4-carboxamide (CID 140765739) is N-[(1R)-2,2-dimethyl-1-[3-nitro-4-(trifluoromethyl)phenyl]propyl]-6-oxo-2-pyrimidin-2-yl-1H-pyrimidine-4-carboxamide.
What is the SMILES notation for N-[(1R)-2,2-dimethyl-1-[3-nitro-4-(trifluoromethyl)phenyl]propyl]-6-oxo-2-pyrimidin-2-yl-1H-pyrimidine-4-carboxamide?
The canonical SMILES for N-[(1R)-2,2-dimethyl-1-[3-nitro-4-(trifluoromethyl)phenyl]propyl]-6-oxo-2-pyrimidin-2-yl-1H-pyrimidine-4-carboxamide is CC(C)(C)[C@@H](NC(=O)c1cc(=O)[nH]c(-c2ncccn2)n1)c1ccc(C(F)(F)F)c([N+](=O)[O-])c1.
What is the InChIKey of N-[(1R)-2,2-dimethyl-1-[3-nitro-4-(trifluoromethyl)phenyl]propyl]-6-oxo-2-pyrimidin-2-yl-1H-pyrimidine-4-carboxamide?
The InChIKey is RXOJLMUVVTYYTD-INIZCTEOSA-N. The full InChI is InChI=1S/C21H19F3N6O4/c1-20(2,3)16(11-5-6-12(21(22,23)24)14(9-11)30(33)34)29-19(32)13-10-15(31)28-18(27-13)17-25-7-4-8-26-17/h4-10,16H,1-3H3,(H,29,32)(H,27,28,31)/t16-/m0/s1.
What are the key properties of N-[(1R)-2,2-dimethyl-1-[3-nitro-4-(trifluoromethyl)phenyl]propyl]-6-oxo-2-pyrimidin-2-yl-1H-pyrimidine-4-carboxamide?
N-[(1R)-2,2-dimethyl-1-[3-nitro-4-(trifluoromethyl)phenyl]propyl]-6-oxo-2-pyrimidin-2-yl-1H-pyrimidine-4-carboxamide has a molecular weight of 476.42 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-2,2-dimethyl-1-[3-nitro-4-(trifluoromethyl)phenyl]propyl]-6-oxo-2-pyrimidin-2-yl-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 140765739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).