6-chloro-N-methyl-5-nitro-N-(oxan-2-ylmethyl)pyrimidin-4-amine

C11H15ClN4O3 — CID 62102507

IUPAC6-chloro-N-methyl-5-nitro-N-(oxan-2-ylmethyl)pyrimidin-4-amine
SMILESCN(CC1CCCCO1)c1ncnc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C11H15ClN4O3/c1-15(6-8-4-2-3-5-19-8)11-9(16(17)18)10(12)13-7-14-11/h7-8H,2-6H2,1H3
InChIKeyWBTJDOROOWKZCS-UHFFFAOYSA-N
MW286.72 g/mol
LogP2.04
Rot. Bonds4

About 6-chloro-N-methyl-5-nitro-N-(oxan-2-ylmethyl)pyrimidin-4-amine

6-chloro-N-methyl-5-nitro-N-(oxan-2-ylmethyl)pyrimidin-4-amine (PubChem CID 62102507) has the molecular formula C11H15ClN4O3 and a molecular weight of 286.72 g/mol. Its IUPAC name is 6-chloro-N-methyl-5-nitro-N-(oxan-2-ylmethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-N-methyl-5-nitro-N-(oxan-2-ylmethyl)pyrimidin-4-amine
PubChem CID62102507
Molecular FormulaC11H15ClN4O3
Molecular Weight286.72 g/mol
Exact Mass286.08
IUPAC Name6-chloro-N-methyl-5-nitro-N-(oxan-2-ylmethyl)pyrimidin-4-amine
SMILESCN(CC1CCCCO1)c1ncnc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C11H15ClN4O3/c1-15(6-8-4-2-3-5-19-8)11-9(16(17)18)10(12)13-7-14-11/h7-8H,2-6H2,1H3
InChIKeyWBTJDOROOWKZCS-UHFFFAOYSA-N
XLogP2.04
TPSA81.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.72
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

6-hydrazinyl-N-methyl-5-nitro-N-(oxan-2-ylmethyl)pyrimidin-4-amine
CID 80896559
6-chloro-N-methyl-5-nitro-N-(oxan-3-ylmethyl)pyrimidin-4-amine
CID 63706397
6-chloro-N-methyl-N-(oxolan-2-ylmethyl)-5-propan-2-ylpyrimidin-4-amine
CID 63728796
6-chloro-N-methyl-3-nitro-N-(oxolan-2-ylmethyl)pyridin-2-amine
CID 61435734
6-chloro-N-methyl-5-nitro-N-propylpyrimidin-4-amine
CID 62102659
N-methyl-5-nitro-N-(oxan-2-ylmethyl)pyridin-2-amine
CID 133271782
N-methyl-N-(oxan-2-ylmethyl)-7H-purin-6-amine
CID 47357925
2-[(6-chloro-5-nitropyrimidin-4-yl)-methylamino]-N,N-dimethylacetamide
CID 62101026
5-chloro-2-N,4-N-dimethyl-2-N,4-N-bis[[(2S)-oxan-2-yl]methyl]pyrimidine-2,4-diamine
CID 96526341
6-chloro-N-methyl-5-nitro-N-(pyridin-4-ylmethyl)pyrimidin-4-amine
CID 62102823
6-chloro-N-methyl-N-[(4-methylphenyl)methyl]-5-nitropyrimidin-4-amine
CID 62100855
6-chloro-N-(furan-3-ylmethyl)-N-methyl-5-nitropyrimidin-4-amine
CID 55035481

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-methyl-5-nitro-N-(oxan-2-ylmethyl)pyrimidin-4-amine?
The IUPAC name of 6-chloro-N-methyl-5-nitro-N-(oxan-2-ylmethyl)pyrimidin-4-amine (CID 62102507) is 6-chloro-N-methyl-5-nitro-N-(oxan-2-ylmethyl)pyrimidin-4-amine.
What is the SMILES notation for 6-chloro-N-methyl-5-nitro-N-(oxan-2-ylmethyl)pyrimidin-4-amine?
The canonical SMILES for 6-chloro-N-methyl-5-nitro-N-(oxan-2-ylmethyl)pyrimidin-4-amine is CN(CC1CCCCO1)c1ncnc(Cl)c1[N+](=O)[O-].
What is the InChIKey of 6-chloro-N-methyl-5-nitro-N-(oxan-2-ylmethyl)pyrimidin-4-amine?
The InChIKey is WBTJDOROOWKZCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN4O3/c1-15(6-8-4-2-3-5-19-8)11-9(16(17)18)10(12)13-7-14-11/h7-8H,2-6H2,1H3.
What are the key properties of 6-chloro-N-methyl-5-nitro-N-(oxan-2-ylmethyl)pyrimidin-4-amine?
6-chloro-N-methyl-5-nitro-N-(oxan-2-ylmethyl)pyrimidin-4-amine has a molecular weight of 286.72 g/mol, XLogP of 2.04, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-methyl-5-nitro-N-(oxan-2-ylmethyl)pyrimidin-4-amine is sourced from PubChem (CID 62102507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).