[(1S,2S)-2-[[4-(cyclopropylamino)-5-nitropyrimidin-2-yl]amino]cyclohexyl]methanol

C14H21N5O3 — CID 95774895

IUPAC[(1S,2S)-2-[[4-(cyclopropylamino)-5-nitropyrimidin-2-yl]amino]cyclohexyl]methanol
SMILESO=[N+]([O-])c1cnc(N[C@H]2CCCC[C@@H]2CO)nc1NC1CC1
InChIInChI=1S/C14H21N5O3/c20-8-9-3-1-2-4-11(9)17-14-15-7-12(19(21)22)13(18-14)16-10-5-6-10/h7,9-11,20H,1-6,8H2,(H2,15,16,17,18)/t9-,11+/m1/s1
InChIKeyADWVGMOUEGPBIT-KOLCDFICSA-N
MW307.35 g/mol
LogP1.92
Rot. Bonds6

About [(1S,2S)-2-[[4-(cyclopropylamino)-5-nitropyrimidin-2-yl]amino]cyclohexyl]methanol

[(1S,2S)-2-[[4-(cyclopropylamino)-5-nitropyrimidin-2-yl]amino]cyclohexyl]methanol (PubChem CID 95774895) has the molecular formula C14H21N5O3 and a molecular weight of 307.35 g/mol. Its IUPAC name is [(1S,2S)-2-[[4-(cyclopropylamino)-5-nitropyrimidin-2-yl]amino]cyclohexyl]methanol.

Molecular Properties

Compound Name[(1S,2S)-2-[[4-(cyclopropylamino)-5-nitropyrimidin-2-yl]amino]cyclohexyl]methanol
PubChem CID95774895
Molecular FormulaC14H21N5O3
Molecular Weight307.35 g/mol
Exact Mass307.16
IUPAC Name[(1S,2S)-2-[[4-(cyclopropylamino)-5-nitropyrimidin-2-yl]amino]cyclohexyl]methanol
SMILESO=[N+]([O-])c1cnc(N[C@H]2CCCC[C@@H]2CO)nc1NC1CC1
InChIInChI=1S/C14H21N5O3/c20-8-9-3-1-2-4-11(9)17-14-15-7-12(19(21)22)13(18-14)16-10-5-6-10/h7,9-11,20H,1-6,8H2,(H2,15,16,17,18)/t9-,11+/m1/s1
InChIKeyADWVGMOUEGPBIT-KOLCDFICSA-N
XLogP1.92
TPSA113.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 51.92
H-Bond Donors ≤ 53
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

[(1S,2R)-2-[[4-(cyclopropylamino)-5-nitropyrimidin-2-yl]amino]cyclohexyl]methanol
CID 95774894
2-N-[(2S)-2-cyclohexyl-2-(dimethylamino)ethyl]-4-N-cyclopropyl-5-nitropyrimidine-2,4-diamine
CID 52599420
[2-[(5-bromo-3-nitro-2-pyridinyl)amino]cyclopentyl]methanol
CID 106362049
[1-[4-(cyclopropylamino)-5-nitropyrimidin-2-yl]piperidin-4-yl]methanol
CID 60504541
trans-(1S,2S)-2-[(4-amino-5-nitropyrimidin-2-yl)amino]cyclohexan-1-ol
CID 133495252
4-N-cyclopropyl-5-nitro-2-N-[1-[(3R)-oxolan-3-yl]piperidin-4-yl]pyrimidine-2,4-diamine
CID 97010356
4-[(2-chloro-5-nitropyrimidin-4-yl)amino]cyclohexan-1-ol
CID 21081058
2-[[2-(cycloheptylamino)-5-nitropyrimidin-4-yl]amino]benzamide
CID 52948120
4-N-(4,4-dimethylcyclohexyl)-2-N-[(3S,4R)-3-fluorooxan-4-yl]-5-nitropyrimidine-2,4-diamine
CID 142554665
[2-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]cyclohexyl]methanol
CID 106368292
4-[[2-[(4-methyloxan-4-yl)amino]-5-nitropyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid
CID 175751777
1-methyl-4-[[2-[[(3S,4R)-3-methyloxan-4-yl]amino]-5-nitropyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid
CID 121253423

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2-[[4-(cyclopropylamino)-5-nitropyrimidin-2-yl]amino]cyclohexyl]methanol?
The IUPAC name of [(1S,2S)-2-[[4-(cyclopropylamino)-5-nitropyrimidin-2-yl]amino]cyclohexyl]methanol (CID 95774895) is [(1S,2S)-2-[[4-(cyclopropylamino)-5-nitropyrimidin-2-yl]amino]cyclohexyl]methanol.
What is the SMILES notation for [(1S,2S)-2-[[4-(cyclopropylamino)-5-nitropyrimidin-2-yl]amino]cyclohexyl]methanol?
The canonical SMILES for [(1S,2S)-2-[[4-(cyclopropylamino)-5-nitropyrimidin-2-yl]amino]cyclohexyl]methanol is O=[N+]([O-])c1cnc(N[C@H]2CCCC[C@@H]2CO)nc1NC1CC1.
What is the InChIKey of [(1S,2S)-2-[[4-(cyclopropylamino)-5-nitropyrimidin-2-yl]amino]cyclohexyl]methanol?
The InChIKey is ADWVGMOUEGPBIT-KOLCDFICSA-N. The full InChI is InChI=1S/C14H21N5O3/c20-8-9-3-1-2-4-11(9)17-14-15-7-12(19(21)22)13(18-14)16-10-5-6-10/h7,9-11,20H,1-6,8H2,(H2,15,16,17,18)/t9-,11+/m1/s1.
What are the key properties of [(1S,2S)-2-[[4-(cyclopropylamino)-5-nitropyrimidin-2-yl]amino]cyclohexyl]methanol?
[(1S,2S)-2-[[4-(cyclopropylamino)-5-nitropyrimidin-2-yl]amino]cyclohexyl]methanol has a molecular weight of 307.35 g/mol, XLogP of 1.92, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-2-[[4-(cyclopropylamino)-5-nitropyrimidin-2-yl]amino]cyclohexyl]methanol is sourced from PubChem (CID 95774895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).