6-chloro-N-(3-methoxy-4-nitrophenyl)pyrimidin-4-amine

C11H9ClN4O3 — CID 169224624

IUPAC6-chloro-N-(3-methoxy-4-nitrophenyl)pyrimidin-4-amine
SMILESCOc1cc(Nc2cc(Cl)ncn2)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H9ClN4O3/c1-19-9-4-7(2-3-8(9)16(17)18)15-11-5-10(12)13-6-14-11/h2-6H,1H3,(H,13,14,15)
InChIKeyDDZDJZZRPBFZNQ-UHFFFAOYSA-N
MW280.67 g/mol
LogP2.79
Rot. Bonds4

About 6-chloro-N-(3-methoxy-4-nitrophenyl)pyrimidin-4-amine

6-chloro-N-(3-methoxy-4-nitrophenyl)pyrimidin-4-amine (PubChem CID 169224624) has the molecular formula C11H9ClN4O3 and a molecular weight of 280.67 g/mol. Its IUPAC name is 6-chloro-N-(3-methoxy-4-nitrophenyl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-N-(3-methoxy-4-nitrophenyl)pyrimidin-4-amine
PubChem CID169224624
Molecular FormulaC11H9ClN4O3
Molecular Weight280.67 g/mol
Exact Mass280.04
IUPAC Name6-chloro-N-(3-methoxy-4-nitrophenyl)pyrimidin-4-amine
SMILESCOc1cc(Nc2cc(Cl)ncn2)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H9ClN4O3/c1-19-9-4-7(2-3-8(9)16(17)18)15-11-5-10(12)13-6-14-11/h2-6H,1H3,(H,13,14,15)
InChIKeyDDZDJZZRPBFZNQ-UHFFFAOYSA-N
XLogP2.79
TPSA90.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.67
LogP ≤ 52.79
H-Bond Donors ≤ 51
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-(3-methoxy-4-nitrophenyl)pyrimidin-4-amine?
The IUPAC name of 6-chloro-N-(3-methoxy-4-nitrophenyl)pyrimidin-4-amine (CID 169224624) is 6-chloro-N-(3-methoxy-4-nitrophenyl)pyrimidin-4-amine.
What is the SMILES notation for 6-chloro-N-(3-methoxy-4-nitrophenyl)pyrimidin-4-amine?
The canonical SMILES for 6-chloro-N-(3-methoxy-4-nitrophenyl)pyrimidin-4-amine is COc1cc(Nc2cc(Cl)ncn2)ccc1[N+](=O)[O-].
What is the InChIKey of 6-chloro-N-(3-methoxy-4-nitrophenyl)pyrimidin-4-amine?
The InChIKey is DDZDJZZRPBFZNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN4O3/c1-19-9-4-7(2-3-8(9)16(17)18)15-11-5-10(12)13-6-14-11/h2-6H,1H3,(H,13,14,15).
What are the key properties of 6-chloro-N-(3-methoxy-4-nitrophenyl)pyrimidin-4-amine?
6-chloro-N-(3-methoxy-4-nitrophenyl)pyrimidin-4-amine has a molecular weight of 280.67 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(3-methoxy-4-nitrophenyl)pyrimidin-4-amine is sourced from PubChem (CID 169224624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).