[5-[2,2-dimethyl-1-[(6-oxo-2-pyrimidin-2-yl-1H-pyrimidine-4-carbonyl)amino]propyl]-2-(trifluoromethyl)phenyl]-oxidoazanium

C21H21F3N6O3 — CID 163862017

IUPAC[5-[2,2-dimethyl-1-[(6-oxo-2-pyrimidin-2-yl-1H-pyrimidine-4-carbonyl)amino]propyl]-2-(trifluoromethyl)phenyl]-oxidoazanium
SMILESCC(C)(C)C(NC(=O)c1cc(=O)[nH]c(-c2ncccn2)n1)c1ccc(C(F)(F)F)c([NH2+][O-])c1
InChIInChI=1S/C21H21F3N6O3/c1-20(2,3)16(11-5-6-12(21(22,23)24)13(9-11)30-33)29-19(32)14-10-15(31)28-18(27-14)17-25-7-4-8-26-17/h4-10,16H,30H2,1-3H3,(H,29,32)(H,27,28,31)
InChIKeyPDJKTWNAZBWIED-UHFFFAOYSA-N
MW462.43 g/mol
LogP2.46
Rot. Bonds5

About [5-[2,2-dimethyl-1-[(6-oxo-2-pyrimidin-2-yl-1H-pyrimidine-4-carbonyl)amino]propyl]-2-(trifluoromethyl)phenyl]-oxidoazanium

[5-[2,2-dimethyl-1-[(6-oxo-2-pyrimidin-2-yl-1H-pyrimidine-4-carbonyl)amino]propyl]-2-(trifluoromethyl)phenyl]-oxidoazanium (PubChem CID 163862017) has the molecular formula C21H21F3N6O3 and a molecular weight of 462.43 g/mol. Its IUPAC name is [5-[2,2-dimethyl-1-[(6-oxo-2-pyrimidin-2-yl-1H-pyrimidine-4-carbonyl)amino]propyl]-2-(trifluoromethyl)phenyl]-oxidoazanium.

Molecular Properties

Compound Name[5-[2,2-dimethyl-1-[(6-oxo-2-pyrimidin-2-yl-1H-pyrimidine-4-carbonyl)amino]propyl]-2-(trifluoromethyl)phenyl]-oxidoazanium
PubChem CID163862017
Molecular FormulaC21H21F3N6O3
Molecular Weight462.43 g/mol
Exact Mass462.16
IUPAC Name[5-[2,2-dimethyl-1-[(6-oxo-2-pyrimidin-2-yl-1H-pyrimidine-4-carbonyl)amino]propyl]-2-(trifluoromethyl)phenyl]-oxidoazanium
SMILESCC(C)(C)C(NC(=O)c1cc(=O)[nH]c(-c2ncccn2)n1)c1ccc(C(F)(F)F)c([NH2+][O-])c1
InChIInChI=1S/C21H21F3N6O3/c1-20(2,3)16(11-5-6-12(21(22,23)24)13(9-11)30-33)29-19(32)14-10-15(31)28-18(27-14)17-25-7-4-8-26-17/h4-10,16H,30H2,1-3H3,(H,29,32)(H,27,28,31)
InChIKeyPDJKTWNAZBWIED-UHFFFAOYSA-N
XLogP2.46
TPSA140.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.43
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(1R)-2,2-dimethyl-1-[4-(trifluoromethylsulfanyl)phenyl]propyl]-6-oxo-2-pyrimidin-2-yl-1H-pyrimidine-4-carboxamide
CID 136982898
N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]propyl]-6-oxo-2-pyrimidin-2-yl-1H-pyrimidine-4-carboxamide
CID 136982704
6-oxo-2-pyrimidin-2-yl-N-[1-[4-(trifluoromethyl)naphthalen-1-yl]ethyl]-1H-pyrimidine-4-carboxamide
CID 144874363
6-oxo-2-pyrimidin-2-yl-N-[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]-1H-pyrimidine-4-carboxamide
CID 137126165
N-[(1R)-2-methyl-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]propyl]-6-oxo-2-pyrimidin-2-yl-1H-pyrimidine-4-carboxamide
CID 136983000
[4-[(1R)-1-[(6-oxo-2-pyrimidin-2-yl-1H-pyrimidine-4-carbonyl)amino]ethyl]phenyl] hypofluorite
CID 136983135
6-oxo-2-pyrimidin-2-yl-N-[1-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]ethyl]-1H-pyrimidine-4-carboxamide
CID 136983137
N-[(1R)-1-(4-methoxyphenyl)ethyl]-6-oxo-2-pyrimidin-2-yl-1H-pyrimidine-4-carboxamide
CID 136982620
2-cyclopropyl-N-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 136982737
N-[(1R)-2,2-dimethyl-1-[4-(2,2,2-trifluoroethyl)phenyl]propyl]-6-oxo-2-phenyl-1H-pyrimidine-4-carboxamide
CID 136982966
N-[(1R)-2,2-dimethyl-1-[4-(pentafluoro-λ6-sulfanyl)phenyl]propyl]-6-oxo-2-phenyl-1H-pyrimidine-4-carboxamide
CID 136983177
N-[(1R)-1-(4-cyclopropylphenyl)ethyl]-6-oxo-2-pyrimidin-2-yl-1H-pyrimidine-4-carboxamide
CID 136982694

Frequently Asked Questions

What is the IUPAC name of [5-[2,2-dimethyl-1-[(6-oxo-2-pyrimidin-2-yl-1H-pyrimidine-4-carbonyl)amino]propyl]-2-(trifluoromethyl)phenyl]-oxidoazanium?
The IUPAC name of [5-[2,2-dimethyl-1-[(6-oxo-2-pyrimidin-2-yl-1H-pyrimidine-4-carbonyl)amino]propyl]-2-(trifluoromethyl)phenyl]-oxidoazanium (CID 163862017) is [5-[2,2-dimethyl-1-[(6-oxo-2-pyrimidin-2-yl-1H-pyrimidine-4-carbonyl)amino]propyl]-2-(trifluoromethyl)phenyl]-oxidoazanium.
What is the SMILES notation for [5-[2,2-dimethyl-1-[(6-oxo-2-pyrimidin-2-yl-1H-pyrimidine-4-carbonyl)amino]propyl]-2-(trifluoromethyl)phenyl]-oxidoazanium?
The canonical SMILES for [5-[2,2-dimethyl-1-[(6-oxo-2-pyrimidin-2-yl-1H-pyrimidine-4-carbonyl)amino]propyl]-2-(trifluoromethyl)phenyl]-oxidoazanium is CC(C)(C)C(NC(=O)c1cc(=O)[nH]c(-c2ncccn2)n1)c1ccc(C(F)(F)F)c([NH2+][O-])c1.
What is the InChIKey of [5-[2,2-dimethyl-1-[(6-oxo-2-pyrimidin-2-yl-1H-pyrimidine-4-carbonyl)amino]propyl]-2-(trifluoromethyl)phenyl]-oxidoazanium?
The InChIKey is PDJKTWNAZBWIED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N6O3/c1-20(2,3)16(11-5-6-12(21(22,23)24)13(9-11)30-33)29-19(32)14-10-15(31)28-18(27-14)17-25-7-4-8-26-17/h4-10,16H,30H2,1-3H3,(H,29,32)(H,27,28,31).
What are the key properties of [5-[2,2-dimethyl-1-[(6-oxo-2-pyrimidin-2-yl-1H-pyrimidine-4-carbonyl)amino]propyl]-2-(trifluoromethyl)phenyl]-oxidoazanium?
[5-[2,2-dimethyl-1-[(6-oxo-2-pyrimidin-2-yl-1H-pyrimidine-4-carbonyl)amino]propyl]-2-(trifluoromethyl)phenyl]-oxidoazanium has a molecular weight of 462.43 g/mol, XLogP of 2.46, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2,2-dimethyl-1-[(6-oxo-2-pyrimidin-2-yl-1H-pyrimidine-4-carbonyl)amino]propyl]-2-(trifluoromethyl)phenyl]-oxidoazanium is sourced from PubChem (CID 163862017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).