trans-(1S,2S)-2-[(4-amino-5-nitropyrimidin-2-yl)amino]cyclohexan-1-ol

C10H15N5O3 — CID 133495252

IUPACtrans-(1S,2S)-2-[(4-amino-5-nitropyrimidin-2-yl)amino]cyclohexan-1-ol
SMILESNc1nc(N[C@H]2CCCC[C@@H]2O)ncc1[N+](=O)[O-]
InChIInChI=1S/C10H15N5O3/c11-9-7(15(17)18)5-12-10(14-9)13-6-3-1-2-4-8(6)16/h5-6,8,16H,1-4H2,(H3,11,12,13,14)/t6-,8-/m0/s1
InChIKeyNNMIUNUFMIIKKC-XPUUQOCRSA-N
MW253.26 g/mol
LogP0.68
Rot. Bonds3

About trans-(1S,2S)-2-[(4-amino-5-nitropyrimidin-2-yl)amino]cyclohexan-1-ol

trans-(1S,2S)-2-[(4-amino-5-nitropyrimidin-2-yl)amino]cyclohexan-1-ol (PubChem CID 133495252) has the molecular formula C10H15N5O3 and a molecular weight of 253.26 g/mol. Its IUPAC name is trans-(1S,2S)-2-[(4-amino-5-nitropyrimidin-2-yl)amino]cyclohexan-1-ol.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[(4-amino-5-nitropyrimidin-2-yl)amino]cyclohexan-1-ol
PubChem CID133495252
Molecular FormulaC10H15N5O3
Molecular Weight253.26 g/mol
Exact Mass253.12
IUPAC Nametrans-(1S,2S)-2-[(4-amino-5-nitropyrimidin-2-yl)amino]cyclohexan-1-ol
SMILESNc1nc(N[C@H]2CCCC[C@@H]2O)ncc1[N+](=O)[O-]
InChIInChI=1S/C10H15N5O3/c11-9-7(15(17)18)5-12-10(14-9)13-6-3-1-2-4-8(6)16/h5-6,8,16H,1-4H2,(H3,11,12,13,14)/t6-,8-/m0/s1
InChIKeyNNMIUNUFMIIKKC-XPUUQOCRSA-N
XLogP0.68
TPSA127.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 50.68
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

2-[(6-amino-3-nitro-2-pyridinyl)amino]cyclohexan-1-ol
CID 80827019
[(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
3-[(4-amino-5-nitropyrimidin-2-yl)amino]-1-(4-methylphenyl)pyrrolidin-2-one
CID 133354008
2-[(6-chloro-3-nitro-2-pyridinyl)amino]cycloheptan-1-ol
CID 113394870
5-nitro-2-N-pentan-3-ylpyrimidine-2,4-diamine
CID 47277206
2-[[6-(methylamino)-3-nitro-2-pyridinyl]amino]cyclohexan-1-ol
CID 80827369
2-[(8-methylpyrido[4,3-d]pyrimidin-2-yl)amino]cyclohexan-1-ol
CID 123931498
5-nitro-2-N-(2-pentan-3-yloxan-4-yl)pyrimidine-2,4-diamine
CID 133441656
5-nitro-2-pyrrolidin-1-ylpyrimidin-4-amine
CID 47204491
(2S)-1-(4-amino-5-nitropyrimidin-2-yl)pyrrolidine-2-carboxylic acid
CID 122059846
6-N-cycloheptyl-3-nitropyridine-2,6-diamine
CID 79826518

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[(4-amino-5-nitropyrimidin-2-yl)amino]cyclohexan-1-ol?
The IUPAC name of trans-(1S,2S)-2-[(4-amino-5-nitropyrimidin-2-yl)amino]cyclohexan-1-ol (CID 133495252) is trans-(1S,2S)-2-[(4-amino-5-nitropyrimidin-2-yl)amino]cyclohexan-1-ol.
What is the SMILES notation for trans-(1S,2S)-2-[(4-amino-5-nitropyrimidin-2-yl)amino]cyclohexan-1-ol?
The canonical SMILES for trans-(1S,2S)-2-[(4-amino-5-nitropyrimidin-2-yl)amino]cyclohexan-1-ol is Nc1nc(N[C@H]2CCCC[C@@H]2O)ncc1[N+](=O)[O-].
What is the InChIKey of trans-(1S,2S)-2-[(4-amino-5-nitropyrimidin-2-yl)amino]cyclohexan-1-ol?
The InChIKey is NNMIUNUFMIIKKC-XPUUQOCRSA-N. The full InChI is InChI=1S/C10H15N5O3/c11-9-7(15(17)18)5-12-10(14-9)13-6-3-1-2-4-8(6)16/h5-6,8,16H,1-4H2,(H3,11,12,13,14)/t6-,8-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[(4-amino-5-nitropyrimidin-2-yl)amino]cyclohexan-1-ol?
trans-(1S,2S)-2-[(4-amino-5-nitropyrimidin-2-yl)amino]cyclohexan-1-ol has a molecular weight of 253.26 g/mol, XLogP of 0.68, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[(4-amino-5-nitropyrimidin-2-yl)amino]cyclohexan-1-ol is sourced from PubChem (CID 133495252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).