4-N-(4,4-dimethylcyclohexyl)-2-N-[(3S,4R)-3-fluorooxan-4-yl]-5-nitropyrimidine-2,4-diamine

C17H26FN5O3 — CID 142554665

IUPAC4-N-(4,4-dimethylcyclohexyl)-2-N-[(3S,4R)-3-fluorooxan-4-yl]-5-nitropyrimidine-2,4-diamine
SMILESCC1(C)CCC(Nc2nc(N[C@@H]3CCOC[C@H]3F)ncc2[N+](=O)[O-])CC1
InChIInChI=1S/C17H26FN5O3/c1-17(2)6-3-11(4-7-17)20-15-14(23(24)25)9-19-16(22-15)21-13-5-8-26-10-12(13)18/h9,11-13H,3-8,10H2,1-2H3,(H2,19,20,21,22)/t12-,13-/m1/s1
InChIKeyIIITYIGCURKZHE-CHWSQXEVSA-N
MW367.43 g/mol
LogP3.30
Rot. Bonds5

About 4-N-(4,4-dimethylcyclohexyl)-2-N-[(3S,4R)-3-fluorooxan-4-yl]-5-nitropyrimidine-2,4-diamine

4-N-(4,4-dimethylcyclohexyl)-2-N-[(3S,4R)-3-fluorooxan-4-yl]-5-nitropyrimidine-2,4-diamine (PubChem CID 142554665) has the molecular formula C17H26FN5O3 and a molecular weight of 367.43 g/mol. Its IUPAC name is 4-N-(4,4-dimethylcyclohexyl)-2-N-[(3S,4R)-3-fluorooxan-4-yl]-5-nitropyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(4,4-dimethylcyclohexyl)-2-N-[(3S,4R)-3-fluorooxan-4-yl]-5-nitropyrimidine-2,4-diamine
PubChem CID142554665
Molecular FormulaC17H26FN5O3
Molecular Weight367.43 g/mol
Exact Mass367.20
IUPAC Name4-N-(4,4-dimethylcyclohexyl)-2-N-[(3S,4R)-3-fluorooxan-4-yl]-5-nitropyrimidine-2,4-diamine
SMILESCC1(C)CCC(Nc2nc(N[C@@H]3CCOC[C@H]3F)ncc2[N+](=O)[O-])CC1
InChIInChI=1S/C17H26FN5O3/c1-17(2)6-3-11(4-7-17)20-15-14(23(24)25)9-19-16(22-15)21-13-5-8-26-10-12(13)18/h9,11-13H,3-8,10H2,1-2H3,(H2,19,20,21,22)/t12-,13-/m1/s1
InChIKeyIIITYIGCURKZHE-CHWSQXEVSA-N
XLogP3.30
TPSA102.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 53.30
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'}

Analyze 4-N-(4,4-dimethylcyclohexyl)-2-N-[(3S,4R)-3-fluorooxan-4-yl]-5-nitropyrimidine-2,4-diamine with MolForge

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

Launch Full Analysis

Related Compounds

4-[[2-[[(3S,4S)-3-fluorooxan-4-yl]amino]-5-nitropyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylic acid
CID 121253410
1-methyl-4-[[2-[[(3S,4R)-3-methyloxan-4-yl]amino]-5-nitropyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid
CID 121253423
4-N-cyclopropyl-5-nitro-2-N-[1-[(3R)-oxolan-3-yl]piperidin-4-yl]pyrimidine-2,4-diamine
CID 97010356
4-[[2-[(4-methyloxan-4-yl)amino]-5-nitropyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid
CID 175751777
4-[[2-[(4-methyloxan-4-yl)amino]-5-nitropyrimidin-4-yl]amino]piperidine-1-carboxylic acid
CID 135342259
[(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-(4,4-dimethylcyclohexyl)-6-methoxy-3-nitropyridin-2-amine
CID 115321551
tert-butyl-[4-fluoro-2-[[5-nitro-4-(oxan-4-ylamino)pyrimidin-2-yl]amino]phenyl]carbamic acid
CID 67047148
N-(3,3-dimethylcyclopentyl)-5-methyl-3-nitropyridin-2-amine
CID 115880998
2-[[(3S,4S)-3-fluorooxan-4-yl]amino]quinazoline-7-carboxylic acid
CID 71246766
4-[(2-amino-5-nitropyrimidin-4-yl)amino]cyclohexane-1-carboxamide;3-fluorooxane
CID 142554664

Frequently Asked Questions

What is the IUPAC name of 4-N-(4,4-dimethylcyclohexyl)-2-N-[(3S,4R)-3-fluorooxan-4-yl]-5-nitropyrimidine-2,4-diamine?
The IUPAC name of 4-N-(4,4-dimethylcyclohexyl)-2-N-[(3S,4R)-3-fluorooxan-4-yl]-5-nitropyrimidine-2,4-diamine (CID 142554665) is 4-N-(4,4-dimethylcyclohexyl)-2-N-[(3S,4R)-3-fluorooxan-4-yl]-5-nitropyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(4,4-dimethylcyclohexyl)-2-N-[(3S,4R)-3-fluorooxan-4-yl]-5-nitropyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(4,4-dimethylcyclohexyl)-2-N-[(3S,4R)-3-fluorooxan-4-yl]-5-nitropyrimidine-2,4-diamine is CC1(C)CCC(Nc2nc(N[C@@H]3CCOC[C@H]3F)ncc2[N+](=O)[O-])CC1.
What is the InChIKey of 4-N-(4,4-dimethylcyclohexyl)-2-N-[(3S,4R)-3-fluorooxan-4-yl]-5-nitropyrimidine-2,4-diamine?
The InChIKey is IIITYIGCURKZHE-CHWSQXEVSA-N. The full InChI is InChI=1S/C17H26FN5O3/c1-17(2)6-3-11(4-7-17)20-15-14(23(24)25)9-19-16(22-15)21-13-5-8-26-10-12(13)18/h9,11-13H,3-8,10H2,1-2H3,(H2,19,20,21,22)/t12-,13-/m1/s1.
What are the key properties of 4-N-(4,4-dimethylcyclohexyl)-2-N-[(3S,4R)-3-fluorooxan-4-yl]-5-nitropyrimidine-2,4-diamine?
4-N-(4,4-dimethylcyclohexyl)-2-N-[(3S,4R)-3-fluorooxan-4-yl]-5-nitropyrimidine-2,4-diamine has a molecular weight of 367.43 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4,4-dimethylcyclohexyl)-2-N-[(3S,4R)-3-fluorooxan-4-yl]-5-nitropyrimidine-2,4-diamine is sourced from PubChem (CID 142554665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).