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

C11H10ClN5O2 — CID 62102823

IUPAC6-chloro-N-methyl-5-nitro-N-(pyridin-4-ylmethyl)pyrimidin-4-amine
SMILESCN(Cc1ccncc1)c1ncnc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C11H10ClN5O2/c1-16(6-8-2-4-13-5-3-8)11-9(17(18)19)10(12)14-7-15-11/h2-5,7H,6H2,1H3
InChIKeyXGADGKQYWITNPQ-UHFFFAOYSA-N
MW279.69 g/mol
LogP2.07
Rot. Bonds4

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

6-chloro-N-methyl-5-nitro-N-(pyridin-4-ylmethyl)pyrimidin-4-amine (PubChem CID 62102823) has the molecular formula C11H10ClN5O2 and a molecular weight of 279.69 g/mol. Its IUPAC name is 6-chloro-N-methyl-5-nitro-N-(pyridin-4-ylmethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-N-methyl-5-nitro-N-(pyridin-4-ylmethyl)pyrimidin-4-amine
PubChem CID62102823
Molecular FormulaC11H10ClN5O2
Molecular Weight279.69 g/mol
Exact Mass279.05
IUPAC Name6-chloro-N-methyl-5-nitro-N-(pyridin-4-ylmethyl)pyrimidin-4-amine
SMILESCN(Cc1ccncc1)c1ncnc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C11H10ClN5O2/c1-16(6-8-2-4-13-5-3-8)11-9(17(18)19)10(12)14-7-15-11/h2-5,7H,6H2,1H3
InChIKeyXGADGKQYWITNPQ-UHFFFAOYSA-N
XLogP2.07
TPSA85.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.69
LogP ≤ 52.07
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-(pyridin-4-ylmethyl)pyrimidin-4-amine?
The IUPAC name of 6-chloro-N-methyl-5-nitro-N-(pyridin-4-ylmethyl)pyrimidin-4-amine (CID 62102823) is 6-chloro-N-methyl-5-nitro-N-(pyridin-4-ylmethyl)pyrimidin-4-amine.
What is the SMILES notation for 6-chloro-N-methyl-5-nitro-N-(pyridin-4-ylmethyl)pyrimidin-4-amine?
The canonical SMILES for 6-chloro-N-methyl-5-nitro-N-(pyridin-4-ylmethyl)pyrimidin-4-amine is CN(Cc1ccncc1)c1ncnc(Cl)c1[N+](=O)[O-].
What is the InChIKey of 6-chloro-N-methyl-5-nitro-N-(pyridin-4-ylmethyl)pyrimidin-4-amine?
The InChIKey is XGADGKQYWITNPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN5O2/c1-16(6-8-2-4-13-5-3-8)11-9(17(18)19)10(12)14-7-15-11/h2-5,7H,6H2,1H3.
What are the key properties of 6-chloro-N-methyl-5-nitro-N-(pyridin-4-ylmethyl)pyrimidin-4-amine?
6-chloro-N-methyl-5-nitro-N-(pyridin-4-ylmethyl)pyrimidin-4-amine has a molecular weight of 279.69 g/mol, XLogP of 2.07, 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-(pyridin-4-ylmethyl)pyrimidin-4-amine is sourced from PubChem (CID 62102823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).