4-[[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]methyl]cyclohexan-1-ol

C12H19N5O3 — CID 106138620

IUPAC4-[[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]methyl]cyclohexan-1-ol
SMILESCNc1ncnc(NCC2CCC(O)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C12H19N5O3/c1-13-11-10(17(19)20)12(16-7-15-11)14-6-8-2-4-9(18)5-3-8/h7-9,18H,2-6H2,1H3,(H2,13,14,15,16)
InChIKeyOHISNTIFOSLYCV-UHFFFAOYSA-N
MW281.32 g/mol
LogP1.39
Rot. Bonds5

About 4-[[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]methyl]cyclohexan-1-ol

4-[[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]methyl]cyclohexan-1-ol (PubChem CID 106138620) has the molecular formula C12H19N5O3 and a molecular weight of 281.32 g/mol. Its IUPAC name is 4-[[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]methyl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]methyl]cyclohexan-1-ol
PubChem CID106138620
Molecular FormulaC12H19N5O3
Molecular Weight281.32 g/mol
Exact Mass281.15
IUPAC Name4-[[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]methyl]cyclohexan-1-ol
SMILESCNc1ncnc(NCC2CCC(O)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C12H19N5O3/c1-13-11-10(17(19)20)12(16-7-15-11)14-6-8-2-4-9(18)5-3-8/h7-9,18H,2-6H2,1H3,(H2,13,14,15,16)
InChIKeyOHISNTIFOSLYCV-UHFFFAOYSA-N
XLogP1.39
TPSA113.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 51.39
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

3-[[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]methyl]cyclopentan-1-ol
CID 103269696
4-N-[(1-ethylpiperidin-4-yl)methyl]-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 78955385
2-methyl-1-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]propan-2-ol
CID 78954837
4-N-(1,4-dithian-2-ylmethyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 115689500
methyl 3-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]propanoate
CID 113221966
4-N-cyclohexyl-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23486868
4-[[(5-methyl-4-nitro-2-pyridinyl)amino]methyl]cyclohexan-1-ol
CID 106130818
1-[[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]methyl]cycloheptan-1-ol
CID 78992994
4-N-[2-(dimethylamino)ethyl]-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 113221961
N,2,2-trimethyl-3-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]propanamide
CID 103823303
3-methyl-1-[[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]methyl]cyclohexan-1-ol
CID 78955390
2-[[(6-hydrazinyl-5-nitropyrimidin-4-yl)amino]methyl]cyclopentan-1-ol
CID 80925737

Frequently Asked Questions

What is the IUPAC name of 4-[[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]methyl]cyclohexan-1-ol?
The IUPAC name of 4-[[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]methyl]cyclohexan-1-ol (CID 106138620) is 4-[[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]methyl]cyclohexan-1-ol.
What is the SMILES notation for 4-[[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]methyl]cyclohexan-1-ol?
The canonical SMILES for 4-[[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]methyl]cyclohexan-1-ol is CNc1ncnc(NCC2CCC(O)CC2)c1[N+](=O)[O-].
What is the InChIKey of 4-[[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]methyl]cyclohexan-1-ol?
The InChIKey is OHISNTIFOSLYCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O3/c1-13-11-10(17(19)20)12(16-7-15-11)14-6-8-2-4-9(18)5-3-8/h7-9,18H,2-6H2,1H3,(H2,13,14,15,16).
What are the key properties of 4-[[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]methyl]cyclohexan-1-ol?
4-[[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]methyl]cyclohexan-1-ol has a molecular weight of 281.32 g/mol, XLogP of 1.39, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]methyl]cyclohexan-1-ol is sourced from PubChem (CID 106138620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).