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

C13H21N5O3 — CID 78992994

IUPAC1-[[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]methyl]cycloheptan-1-ol
SMILESCNc1ncnc(NCC2(O)CCCCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C13H21N5O3/c1-14-11-10(18(20)21)12(17-9-16-11)15-8-13(19)6-4-2-3-5-7-13/h9,19H,2-8H2,1H3,(H2,14,15,16,17)
InChIKeyQLTMQUPKBUETCS-UHFFFAOYSA-N
MW295.34 g/mol
LogP1.92
Rot. Bonds5

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

1-[[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]methyl]cycloheptan-1-ol (PubChem CID 78992994) has the molecular formula C13H21N5O3 and a molecular weight of 295.34 g/mol. Its IUPAC name is 1-[[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]methyl]cycloheptan-1-ol.

Molecular Properties

Compound Name1-[[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]methyl]cycloheptan-1-ol
PubChem CID78992994
Molecular FormulaC13H21N5O3
Molecular Weight295.34 g/mol
Exact Mass295.16
IUPAC Name1-[[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]methyl]cycloheptan-1-ol
SMILESCNc1ncnc(NCC2(O)CCCCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C13H21N5O3/c1-14-11-10(18(20)21)12(17-9-16-11)15-8-13(19)6-4-2-3-5-7-13/h9,19H,2-8H2,1H3,(H2,14,15,16,17)
InChIKeyQLTMQUPKBUETCS-UHFFFAOYSA-N
XLogP1.92
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 ≤ 51.92
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

3-methyl-1-[[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]methyl]cyclohexan-1-ol
CID 78955390
6-N-methyl-4-N-[(1-methylsulfanylcyclobutyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 107268707
4-N-[[1-(dimethylamino)cyclobutyl]methyl]-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 105420900
1-[[(4-methyl-3-nitro-2-pyridinyl)amino]methyl]cyclobutan-1-ol
CID 115629511
2-methyl-1-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]propan-2-ol
CID 78954837
[1-[[(6-hydrazinyl-5-nitropyrimidin-4-yl)amino]methyl]cyclohexyl]methanol
CID 103968805
3-[[(6-hydrazinyl-5-nitropyrimidin-4-yl)amino]methyl]oxolan-3-ol
CID 114143806
1-[[(1-methyl-4-nitropyrazol-3-yl)amino]methyl]cycloheptan-1-ol
CID 103079975
4-N-cyclohexyl-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23486868
4-[[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]methyl]cyclohexan-1-ol
CID 106138620
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

Frequently Asked Questions

What is the IUPAC name of 1-[[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]methyl]cycloheptan-1-ol?
The IUPAC name of 1-[[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]methyl]cycloheptan-1-ol (CID 78992994) is 1-[[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]methyl]cycloheptan-1-ol.
What is the SMILES notation for 1-[[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]methyl]cycloheptan-1-ol?
The canonical SMILES for 1-[[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]methyl]cycloheptan-1-ol is CNc1ncnc(NCC2(O)CCCCCC2)c1[N+](=O)[O-].
What is the InChIKey of 1-[[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]methyl]cycloheptan-1-ol?
The InChIKey is QLTMQUPKBUETCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O3/c1-14-11-10(18(20)21)12(17-9-16-11)15-8-13(19)6-4-2-3-5-7-13/h9,19H,2-8H2,1H3,(H2,14,15,16,17).
What are the key properties of 1-[[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]methyl]cycloheptan-1-ol?
1-[[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]methyl]cycloheptan-1-ol has a molecular weight of 295.34 g/mol, XLogP of 1.92, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]methyl]cycloheptan-1-ol is sourced from PubChem (CID 78992994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).