4-N-cyclopropyl-2-N-[(2R)-2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-5-nitropyrimidine-2,4-diamine

C17H21FN6O2 — CID 51964330

IUPAC4-N-cyclopropyl-2-N-[(2R)-2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-5-nitropyrimidine-2,4-diamine
SMILESCN(C)[C@@H](CNc1ncc([N+](=O)[O-])c(NC2CC2)n1)c1ccc(F)cc1
InChIInChI=1S/C17H21FN6O2/c1-23(2)14(11-3-5-12(18)6-4-11)9-19-17-20-10-15(24(25)26)16(22-17)21-13-7-8-13/h3-6,10,13-14H,7-9H2,1-2H3,(H2,19,20,21,22)/t14-/m0/s1
InChIKeyXITHVQIUYVGJNJ-AWEZNQCLSA-N
MW360.39 g/mol
LogP2.81
Rot. Bonds8

About 4-N-cyclopropyl-2-N-[(2R)-2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-5-nitropyrimidine-2,4-diamine

4-N-cyclopropyl-2-N-[(2R)-2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-5-nitropyrimidine-2,4-diamine (PubChem CID 51964330) has the molecular formula C17H21FN6O2 and a molecular weight of 360.39 g/mol. Its IUPAC name is 4-N-cyclopropyl-2-N-[(2R)-2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-5-nitropyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-cyclopropyl-2-N-[(2R)-2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-5-nitropyrimidine-2,4-diamine
PubChem CID51964330
Molecular FormulaC17H21FN6O2
Molecular Weight360.39 g/mol
Exact Mass360.17
IUPAC Name4-N-cyclopropyl-2-N-[(2R)-2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-5-nitropyrimidine-2,4-diamine
SMILESCN(C)[C@@H](CNc1ncc([N+](=O)[O-])c(NC2CC2)n1)c1ccc(F)cc1
InChIInChI=1S/C17H21FN6O2/c1-23(2)14(11-3-5-12(18)6-4-11)9-19-17-20-10-15(24(25)26)16(22-17)21-13-7-8-13/h3-6,10,13-14H,7-9H2,1-2H3,(H2,19,20,21,22)/t14-/m0/s1
InChIKeyXITHVQIUYVGJNJ-AWEZNQCLSA-N
XLogP2.81
TPSA96.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 52.81
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

2-N-[(2S)-2-cyclohexyl-2-(dimethylamino)ethyl]-4-N-cyclopropyl-5-nitropyrimidine-2,4-diamine
CID 52599420
N-cyclopropyl-2-(4-fluorophenyl)sulfanyl-5-nitropyrimidin-4-amine
CID 134007604
tert-butyl-[4-fluoro-2-[[5-nitro-4-(oxan-4-ylamino)pyrimidin-2-yl]amino]phenyl]carbamic acid
CID 67047148
2-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[(1S)-1-(4-fluorophenyl)ethyl]-5-nitropyrimidine-2,4-diamine
CID 91230883
3-[[2-(4-fluoroanilino)-5-nitropyrimidin-4-yl]amino]azetidine-1-carboxylic acid
CID 90358627
N-[(2R)-2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2-nitrobenzenesulfonamide
CID 41455064
[(1S,2R)-2-[[4-(cyclopropylamino)-5-nitropyrimidin-2-yl]amino]cyclohexyl]methanol
CID 95774894
[(1S,2S)-2-[[4-(cyclopropylamino)-5-nitropyrimidin-2-yl]amino]cyclohexyl]methanol
CID 95774895
N-cyclopropyl-2-[(1S)-1-(2,6-difluorophenyl)ethyl]sulfanyl-5-nitropyrimidin-4-amine
CID 97020546
(2R)-2-(4-fluorophenyl)-2-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-5-nitropyrimidin-2-yl]amino]ethanol
CID 69150463
4-N-cyclopropyl-5-nitro-2-N-[1-[(3R)-oxolan-3-yl]piperidin-4-yl]pyrimidine-2,4-diamine
CID 97010356
2-N-[(1S)-1-(4-fluorophenyl)ethyl]-5-nitro-4-N-(3-propan-2-yloxy-1H-pyrazol-5-yl)pyrimidine-2,4-diamine
CID 69150423

Frequently Asked Questions

What is the IUPAC name of 4-N-cyclopropyl-2-N-[(2R)-2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-5-nitropyrimidine-2,4-diamine?
The IUPAC name of 4-N-cyclopropyl-2-N-[(2R)-2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-5-nitropyrimidine-2,4-diamine (CID 51964330) is 4-N-cyclopropyl-2-N-[(2R)-2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-5-nitropyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-cyclopropyl-2-N-[(2R)-2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-5-nitropyrimidine-2,4-diamine?
The canonical SMILES for 4-N-cyclopropyl-2-N-[(2R)-2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-5-nitropyrimidine-2,4-diamine is CN(C)[C@@H](CNc1ncc([N+](=O)[O-])c(NC2CC2)n1)c1ccc(F)cc1.
What is the InChIKey of 4-N-cyclopropyl-2-N-[(2R)-2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-5-nitropyrimidine-2,4-diamine?
The InChIKey is XITHVQIUYVGJNJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H21FN6O2/c1-23(2)14(11-3-5-12(18)6-4-11)9-19-17-20-10-15(24(25)26)16(22-17)21-13-7-8-13/h3-6,10,13-14H,7-9H2,1-2H3,(H2,19,20,21,22)/t14-/m0/s1.
What are the key properties of 4-N-cyclopropyl-2-N-[(2R)-2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-5-nitropyrimidine-2,4-diamine?
4-N-cyclopropyl-2-N-[(2R)-2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-5-nitropyrimidine-2,4-diamine has a molecular weight of 360.39 g/mol, XLogP of 2.81, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-cyclopropyl-2-N-[(2R)-2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-5-nitropyrimidine-2,4-diamine is sourced from PubChem (CID 51964330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).