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

C21H24F3N6O3- — CID 139268490

IUPACN-[(1R)-2,2-dimethyl-1-[3-(oxidoamino)-4-(trifluoromethyl)phenyl]propyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide
SMILESCC(C)(C)[C@@H](NC(=O)C1CC(=O)NC(c2ncccn2)N1)c1ccc(C(F)(F)F)c(N[O-])c1
InChIInChI=1S/C21H24F3N6O3/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/h4-9,14,16,18,27,30H,10H2,1-3H3,(H,28,31)(H,29,32)/q-1/t14?,16-,18?/m0/s1
InChIKeyGTMYYCAABRKATH-HQVVEAJESA-N
MW465.46 g/mol
LogP2.79
Rot. Bonds5

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

N-[(1R)-2,2-dimethyl-1-[3-(oxidoamino)-4-(trifluoromethyl)phenyl]propyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide (PubChem CID 139268490) has the molecular formula C21H24F3N6O3- and a molecular weight of 465.46 g/mol. Its IUPAC name is N-[(1R)-2,2-dimethyl-1-[3-(oxidoamino)-4-(trifluoromethyl)phenyl]propyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide.

Molecular Properties

Compound NameN-[(1R)-2,2-dimethyl-1-[3-(oxidoamino)-4-(trifluoromethyl)phenyl]propyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide
PubChem CID139268490
Molecular FormulaC21H24F3N6O3-
Molecular Weight465.46 g/mol
Exact Mass465.19
IUPAC NameN-[(1R)-2,2-dimethyl-1-[3-(oxidoamino)-4-(trifluoromethyl)phenyl]propyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide
SMILESCC(C)(C)[C@@H](NC(=O)C1CC(=O)NC(c2ncccn2)N1)c1ccc(C(F)(F)F)c(N[O-])c1
InChIInChI=1S/C21H24F3N6O3/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/h4-9,14,16,18,27,30H,10H2,1-3H3,(H,28,31)(H,29,32)/q-1/t14?,16-,18?/m0/s1
InChIKeyGTMYYCAABRKATH-HQVVEAJESA-N
XLogP2.79
TPSA131.10 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.46
LogP ≤ 52.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[(1R)-2,2-dimethyl-1-[3-(oxidoamino)-4-(trifluoromethyl)phenyl]propyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2,2-dimethyl-1-[3-(oxidoamino)-4-(trifluoromethyl)phenyl]propyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide?
The IUPAC name of N-[(1R)-2,2-dimethyl-1-[3-(oxidoamino)-4-(trifluoromethyl)phenyl]propyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide (CID 139268490) is N-[(1R)-2,2-dimethyl-1-[3-(oxidoamino)-4-(trifluoromethyl)phenyl]propyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide.
What is the SMILES notation for N-[(1R)-2,2-dimethyl-1-[3-(oxidoamino)-4-(trifluoromethyl)phenyl]propyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide?
The canonical SMILES for N-[(1R)-2,2-dimethyl-1-[3-(oxidoamino)-4-(trifluoromethyl)phenyl]propyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide is CC(C)(C)[C@@H](NC(=O)C1CC(=O)NC(c2ncccn2)N1)c1ccc(C(F)(F)F)c(N[O-])c1.
What is the InChIKey of N-[(1R)-2,2-dimethyl-1-[3-(oxidoamino)-4-(trifluoromethyl)phenyl]propyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide?
The InChIKey is GTMYYCAABRKATH-HQVVEAJESA-N. The full InChI is InChI=1S/C21H24F3N6O3/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/h4-9,14,16,18,27,30H,10H2,1-3H3,(H,28,31)(H,29,32)/q-1/t14?,16-,18?/m0/s1.
What are the key properties of N-[(1R)-2,2-dimethyl-1-[3-(oxidoamino)-4-(trifluoromethyl)phenyl]propyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide?
N-[(1R)-2,2-dimethyl-1-[3-(oxidoamino)-4-(trifluoromethyl)phenyl]propyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide has a molecular weight of 465.46 g/mol, XLogP of 2.79, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-2,2-dimethyl-1-[3-(oxidoamino)-4-(trifluoromethyl)phenyl]propyl]-6-oxo-2-pyrimidin-2-yl-1,3-diazinane-4-carboxamide is sourced from PubChem (CID 139268490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).