6-chloro-N-methyl-5-nitro-N-(oxan-3-ylmethyl)pyrimidin-4-amine

C11H15ClN4O3 — CID 63706397

IUPAC6-chloro-N-methyl-5-nitro-N-(oxan-3-ylmethyl)pyrimidin-4-amine
SMILESCN(CC1CCCOC1)c1ncnc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C11H15ClN4O3/c1-15(5-8-3-2-4-19-6-8)11-9(16(17)18)10(12)13-7-14-11/h7-8H,2-6H2,1H3
InChIKeyKLCPQELUQWUWQR-UHFFFAOYSA-N
MW286.72 g/mol
LogP1.90
Rot. Bonds4

About 6-chloro-N-methyl-5-nitro-N-(oxan-3-ylmethyl)pyrimidin-4-amine

6-chloro-N-methyl-5-nitro-N-(oxan-3-ylmethyl)pyrimidin-4-amine (PubChem CID 63706397) 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-3-ylmethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-N-methyl-5-nitro-N-(oxan-3-ylmethyl)pyrimidin-4-amine
PubChem CID63706397
Molecular FormulaC11H15ClN4O3
Molecular Weight286.72 g/mol
Exact Mass286.08
IUPAC Name6-chloro-N-methyl-5-nitro-N-(oxan-3-ylmethyl)pyrimidin-4-amine
SMILESCN(CC1CCCOC1)c1ncnc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C11H15ClN4O3/c1-15(5-8-3-2-4-19-6-8)11-9(16(17)18)10(12)13-7-14-11/h7-8H,2-6H2,1H3
InChIKeyKLCPQELUQWUWQR-UHFFFAOYSA-N
XLogP1.90
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 ≤ 51.90
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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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-methyl-5-nitro-N-(oxan-3-ylmethyl)pyrimidin-4-amine?
The IUPAC name of 6-chloro-N-methyl-5-nitro-N-(oxan-3-ylmethyl)pyrimidin-4-amine (CID 63706397) is 6-chloro-N-methyl-5-nitro-N-(oxan-3-ylmethyl)pyrimidin-4-amine.
What is the SMILES notation for 6-chloro-N-methyl-5-nitro-N-(oxan-3-ylmethyl)pyrimidin-4-amine?
The canonical SMILES for 6-chloro-N-methyl-5-nitro-N-(oxan-3-ylmethyl)pyrimidin-4-amine is CN(CC1CCCOC1)c1ncnc(Cl)c1[N+](=O)[O-].
What is the InChIKey of 6-chloro-N-methyl-5-nitro-N-(oxan-3-ylmethyl)pyrimidin-4-amine?
The InChIKey is KLCPQELUQWUWQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN4O3/c1-15(5-8-3-2-4-19-6-8)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-3-ylmethyl)pyrimidin-4-amine?
6-chloro-N-methyl-5-nitro-N-(oxan-3-ylmethyl)pyrimidin-4-amine has a molecular weight of 286.72 g/mol, XLogP of 1.90, 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-3-ylmethyl)pyrimidin-4-amine is sourced from PubChem (CID 63706397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).