4-[[2-[[(3S,4S)-3-fluorooxan-4-yl]amino]-5-nitropyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylic acid

C17H24FN5O5 — CID 121253410

IUPAC4-[[2-[[(3S,4S)-3-fluorooxan-4-yl]amino]-5-nitropyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylic acid
SMILESCC1(C(=O)O)CCC(Nc2nc(N[C@H]3CCOC[C@H]3F)ncc2[N+](=O)[O-])CC1
InChIInChI=1S/C17H24FN5O5/c1-17(15(24)25)5-2-10(3-6-17)20-14-13(23(26)27)8-19-16(22-14)21-12-4-7-28-9-11(12)18/h8,10-12H,2-7,9H2,1H3,(H,24,25)(H2,19,20,21,22)/t10?,11-,12+,17?/m1/s1
InChIKeyWUYWWAMLEDOWEI-SVUPHLTFSA-N
MW397.41 g/mol
LogP2.37
Rot. Bonds6

About 4-[[2-[[(3S,4S)-3-fluorooxan-4-yl]amino]-5-nitropyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylic acid

4-[[2-[[(3S,4S)-3-fluorooxan-4-yl]amino]-5-nitropyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylic acid (PubChem CID 121253410) has the molecular formula C17H24FN5O5 and a molecular weight of 397.41 g/mol. Its IUPAC name is 4-[[2-[[(3S,4S)-3-fluorooxan-4-yl]amino]-5-nitropyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[2-[[(3S,4S)-3-fluorooxan-4-yl]amino]-5-nitropyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylic acid
PubChem CID121253410
Molecular FormulaC17H24FN5O5
Molecular Weight397.41 g/mol
Exact Mass397.18
IUPAC Name4-[[2-[[(3S,4S)-3-fluorooxan-4-yl]amino]-5-nitropyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylic acid
SMILESCC1(C(=O)O)CCC(Nc2nc(N[C@H]3CCOC[C@H]3F)ncc2[N+](=O)[O-])CC1
InChIInChI=1S/C17H24FN5O5/c1-17(15(24)25)5-2-10(3-6-17)20-14-13(23(26)27)8-19-16(22-14)21-12-4-7-28-9-11(12)18/h8,10-12H,2-7,9H2,1H3,(H,24,25)(H2,19,20,21,22)/t10?,11-,12+,17?/m1/s1
InChIKeyWUYWWAMLEDOWEI-SVUPHLTFSA-N
XLogP2.37
TPSA139.51 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.41
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[[2-[[(3S,4S)-3-fluorooxan-4-yl]amino]-5-nitropyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

1-methyl-4-[[2-[[(3S,4R)-3-methyloxan-4-yl]amino]-5-nitropyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid
CID 121253423
4-N-(4,4-dimethylcyclohexyl)-2-N-[(3S,4R)-3-fluorooxan-4-yl]-5-nitropyrimidine-2,4-diamine
CID 142554665
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
4-N-cyclopropyl-5-nitro-2-N-[1-[(3R)-oxolan-3-yl]piperidin-4-yl]pyrimidine-2,4-diamine
CID 97010356
2-[[(3S,4S)-3-fluorooxan-4-yl]amino]quinazoline-7-carboxylic acid
CID 71246766
[(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
tert-butyl-[4-fluoro-2-[[5-nitro-4-(oxan-4-ylamino)pyrimidin-2-yl]amino]phenyl]carbamic acid
CID 67047148
4-[(2-amino-5-nitropyrimidin-4-yl)amino]cyclohexane-1-carboxamide;3-fluorooxane
CID 142554664
ethyl 4-[[5-amino-2-(oxan-4-ylamino)pyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylate
CID 126569396
[2-[[5-nitro-4-(oxan-4-ylamino)pyrimidin-2-yl]amino]-4-(trifluoromethoxy)phenyl]carbamic acid
CID 67047159

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[(3S,4S)-3-fluorooxan-4-yl]amino]-5-nitropyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[2-[[(3S,4S)-3-fluorooxan-4-yl]amino]-5-nitropyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylic acid (CID 121253410) is 4-[[2-[[(3S,4S)-3-fluorooxan-4-yl]amino]-5-nitropyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[2-[[(3S,4S)-3-fluorooxan-4-yl]amino]-5-nitropyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[2-[[(3S,4S)-3-fluorooxan-4-yl]amino]-5-nitropyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylic acid is CC1(C(=O)O)CCC(Nc2nc(N[C@H]3CCOC[C@H]3F)ncc2[N+](=O)[O-])CC1.
What is the InChIKey of 4-[[2-[[(3S,4S)-3-fluorooxan-4-yl]amino]-5-nitropyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylic acid?
The InChIKey is WUYWWAMLEDOWEI-SVUPHLTFSA-N. The full InChI is InChI=1S/C17H24FN5O5/c1-17(15(24)25)5-2-10(3-6-17)20-14-13(23(26)27)8-19-16(22-14)21-12-4-7-28-9-11(12)18/h8,10-12H,2-7,9H2,1H3,(H,24,25)(H2,19,20,21,22)/t10?,11-,12+,17?/m1/s1.
What are the key properties of 4-[[2-[[(3S,4S)-3-fluorooxan-4-yl]amino]-5-nitropyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylic acid?
4-[[2-[[(3S,4S)-3-fluorooxan-4-yl]amino]-5-nitropyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylic acid has a molecular weight of 397.41 g/mol, XLogP of 2.37, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[[(3S,4S)-3-fluorooxan-4-yl]amino]-5-nitropyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 121253410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).