4-[[(2-amino-5-nitropyrimidin-4-yl)amino]methyl]cyclohexan-1-ol

C11H17N5O3 — CID 106138501

IUPAC4-[[(2-amino-5-nitropyrimidin-4-yl)amino]methyl]cyclohexan-1-ol
SMILESNc1ncc([N+](=O)[O-])c(NCC2CCC(O)CC2)n1
InChIInChI=1S/C11H17N5O3/c12-11-14-6-9(16(18)19)10(15-11)13-5-7-1-3-8(17)4-2-7/h6-8,17H,1-5H2,(H3,12,13,14,15)
InChIKeyGMKWXSXXKLKUCZ-UHFFFAOYSA-N
MW267.29 g/mol
LogP0.93
Rot. Bonds4

About 4-[[(2-amino-5-nitropyrimidin-4-yl)amino]methyl]cyclohexan-1-ol

4-[[(2-amino-5-nitropyrimidin-4-yl)amino]methyl]cyclohexan-1-ol (PubChem CID 106138501) has the molecular formula C11H17N5O3 and a molecular weight of 267.29 g/mol. Its IUPAC name is 4-[[(2-amino-5-nitropyrimidin-4-yl)amino]methyl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[(2-amino-5-nitropyrimidin-4-yl)amino]methyl]cyclohexan-1-ol
PubChem CID106138501
Molecular FormulaC11H17N5O3
Molecular Weight267.29 g/mol
Exact Mass267.13
IUPAC Name4-[[(2-amino-5-nitropyrimidin-4-yl)amino]methyl]cyclohexan-1-ol
SMILESNc1ncc([N+](=O)[O-])c(NCC2CCC(O)CC2)n1
InChIInChI=1S/C11H17N5O3/c12-11-14-6-9(16(18)19)10(15-11)13-5-7-1-3-8(17)4-2-7/h6-8,17H,1-5H2,(H3,12,13,14,15)
InChIKeyGMKWXSXXKLKUCZ-UHFFFAOYSA-N
XLogP0.93
TPSA127.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 50.93
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-[(2-amino-5-nitropyrimidin-4-yl)amino]-N-cyclopropylacetamide
CID 114044387
4-N-(1-cyclopropylpropan-2-yl)-5-nitropyrimidine-2,4-diamine
CID 114044760
3-[[(2-hydrazinyl-5-nitropyrimidin-4-yl)amino]methyl]cyclohexan-1-ol
CID 106138799
2-chloro-N-(cyclohexylmethyl)-5-nitropyrimidin-4-amine
CID 86691694
4-[[(5-methyl-4-nitro-2-pyridinyl)amino]methyl]cyclohexan-1-ol
CID 106130818
N-[[4-[(dimethylamino)methyl]cyclohexyl]methyl]-2-methyl-5-nitropyrimidin-4-amine
CID 142928201
cis-(1R,3R)-3-[[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]-4,4-dimethylcyclohexan-1-ol
CID 59845667
2-amino-N-[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]-N-methylacetamide
CID 154457711
2-[2-[(2-amino-5-nitropyrimidin-4-yl)amino]ethyl]propane-1,3-diol
CID 141313147
4-[[(3-bromo-5-nitro-4-pyridinyl)amino]methyl]cyclohexan-1-ol
CID 106130057
2-[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]-1-[(3R)-3-hydroxypiperidin-1-yl]ethanone
CID 59845661
4-[[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]methyl]cyclohexan-1-ol
CID 106138620

Frequently Asked Questions

What is the IUPAC name of 4-[[(2-amino-5-nitropyrimidin-4-yl)amino]methyl]cyclohexan-1-ol?
The IUPAC name of 4-[[(2-amino-5-nitropyrimidin-4-yl)amino]methyl]cyclohexan-1-ol (CID 106138501) is 4-[[(2-amino-5-nitropyrimidin-4-yl)amino]methyl]cyclohexan-1-ol.
What is the SMILES notation for 4-[[(2-amino-5-nitropyrimidin-4-yl)amino]methyl]cyclohexan-1-ol?
The canonical SMILES for 4-[[(2-amino-5-nitropyrimidin-4-yl)amino]methyl]cyclohexan-1-ol is Nc1ncc([N+](=O)[O-])c(NCC2CCC(O)CC2)n1.
What is the InChIKey of 4-[[(2-amino-5-nitropyrimidin-4-yl)amino]methyl]cyclohexan-1-ol?
The InChIKey is GMKWXSXXKLKUCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5O3/c12-11-14-6-9(16(18)19)10(15-11)13-5-7-1-3-8(17)4-2-7/h6-8,17H,1-5H2,(H3,12,13,14,15).
What are the key properties of 4-[[(2-amino-5-nitropyrimidin-4-yl)amino]methyl]cyclohexan-1-ol?
4-[[(2-amino-5-nitropyrimidin-4-yl)amino]methyl]cyclohexan-1-ol has a molecular weight of 267.29 g/mol, XLogP of 0.93, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-amino-5-nitropyrimidin-4-yl)amino]methyl]cyclohexan-1-ol is sourced from PubChem (CID 106138501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).