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

C13H21N5O3 — CID 78955390

IUPAC3-methyl-1-[[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]methyl]cyclohexan-1-ol
SMILESCNc1ncnc(NCC2(O)CCCC(C)C2)c1[N+](=O)[O-]
InChIInChI=1S/C13H21N5O3/c1-9-4-3-5-13(19,6-9)7-15-12-10(18(20)21)11(14-2)16-8-17-12/h8-9,19H,3-7H2,1-2H3,(H2,14,15,16,17)
InChIKeyXRYONNNHCSIWGD-UHFFFAOYSA-N
MW295.34 g/mol
LogP1.78
Rot. Bonds5

About 3-methyl-1-[[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]methyl]cyclohexan-1-ol

3-methyl-1-[[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]methyl]cyclohexan-1-ol (PubChem CID 78955390) has the molecular formula C13H21N5O3 and a molecular weight of 295.34 g/mol. Its IUPAC name is 3-methyl-1-[[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]methyl]cyclohexan-1-ol.

Molecular Properties

Compound Name3-methyl-1-[[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]methyl]cyclohexan-1-ol
PubChem CID78955390
Molecular FormulaC13H21N5O3
Molecular Weight295.34 g/mol
Exact Mass295.16
IUPAC Name3-methyl-1-[[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]methyl]cyclohexan-1-ol
SMILESCNc1ncnc(NCC2(O)CCCC(C)C2)c1[N+](=O)[O-]
InChIInChI=1S/C13H21N5O3/c1-9-4-3-5-13(19,6-9)7-15-12-10(18(20)21)11(14-2)16-8-17-12/h8-9,19H,3-7H2,1-2H3,(H2,14,15,16,17)
InChIKeyXRYONNNHCSIWGD-UHFFFAOYSA-N
XLogP1.78
TPSA113.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 51.78
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

1-[[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]methyl]cycloheptan-1-ol
CID 78992994
4-N-[[1-(dimethylamino)cyclobutyl]methyl]-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 105420900
1-[(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)methyl]-3-methylcyclohexan-1-ol
CID 63184263
6-N-methyl-4-N-[(1-methylsulfanylcyclobutyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 107268707
1-[[[3,5-dichloro-6-(methylamino)-2-pyridinyl]amino]methyl]-3-methylcyclohexan-1-ol
CID 102758689
1-[[(6-chloro-5-propan-2-ylpyrimidin-4-yl)amino]methyl]-3-methylcyclohexan-1-ol
CID 65121518
4-N-(2,3-dimethylcyclohexyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 112726494
4-[[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]methyl]cyclohexan-1-ol
CID 106138620
1-[(4-bromo-2-nitroanilino)methyl]-3-methylcyclohexan-1-ol
CID 62897429
1-[(2-iodo-4-nitroanilino)methyl]-3-methylcyclohexan-1-ol
CID 66095960
2-methyl-1-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]propan-2-ol
CID 78954837
4-N-cyclohexyl-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23486868

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]methyl]cyclohexan-1-ol?
The IUPAC name of 3-methyl-1-[[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]methyl]cyclohexan-1-ol (CID 78955390) is 3-methyl-1-[[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]methyl]cyclohexan-1-ol.
What is the SMILES notation for 3-methyl-1-[[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]methyl]cyclohexan-1-ol?
The canonical SMILES for 3-methyl-1-[[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]methyl]cyclohexan-1-ol is CNc1ncnc(NCC2(O)CCCC(C)C2)c1[N+](=O)[O-].
What is the InChIKey of 3-methyl-1-[[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]methyl]cyclohexan-1-ol?
The InChIKey is XRYONNNHCSIWGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O3/c1-9-4-3-5-13(19,6-9)7-15-12-10(18(20)21)11(14-2)16-8-17-12/h8-9,19H,3-7H2,1-2H3,(H2,14,15,16,17).
What are the key properties of 3-methyl-1-[[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]methyl]cyclohexan-1-ol?
3-methyl-1-[[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]methyl]cyclohexan-1-ol has a molecular weight of 295.34 g/mol, XLogP of 1.78, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]methyl]cyclohexan-1-ol is sourced from PubChem (CID 78955390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).