5-(2,3-dichloro-4-nitrophenyl)pyrimidine-2,4-diamine

C10H7Cl2N5O2 — CID 19885678

IUPAC5-(2,3-dichloro-4-nitrophenyl)pyrimidine-2,4-diamine
SMILESNc1ncc(-c2ccc([N+](=O)[O-])c(Cl)c2Cl)c(N)n1
InChIInChI=1S/C10H7Cl2N5O2/c11-7-4(1-2-6(8(7)12)17(18)19)5-3-15-10(14)16-9(5)13/h1-3H,(H4,13,14,15,16)
InChIKeyKHMNUGXWLDDSRQ-UHFFFAOYSA-N
MW300.11 g/mol
LogP2.52
Rot. Bonds2

About 5-(2,3-dichloro-4-nitrophenyl)pyrimidine-2,4-diamine

5-(2,3-dichloro-4-nitrophenyl)pyrimidine-2,4-diamine (PubChem CID 19885678) has the molecular formula C10H7Cl2N5O2 and a molecular weight of 300.11 g/mol. Its IUPAC name is 5-(2,3-dichloro-4-nitrophenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-(2,3-dichloro-4-nitrophenyl)pyrimidine-2,4-diamine
PubChem CID19885678
Molecular FormulaC10H7Cl2N5O2
Molecular Weight300.11 g/mol
Exact Mass299.00
IUPAC Name5-(2,3-dichloro-4-nitrophenyl)pyrimidine-2,4-diamine
SMILESNc1ncc(-c2ccc([N+](=O)[O-])c(Cl)c2Cl)c(N)n1
InChIInChI=1S/C10H7Cl2N5O2/c11-7-4(1-2-6(8(7)12)17(18)19)5-3-15-10(14)16-9(5)13/h1-3H,(H4,13,14,15,16)
InChIKeyKHMNUGXWLDDSRQ-UHFFFAOYSA-N
XLogP2.52
TPSA120.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.11
LogP ≤ 52.52
H-Bond Donors ≤ 52
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 5-(2,3-dichloro-4-nitrophenyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-(2,3-dichloro-4-nitrophenyl)pyrimidine-2,4-diamine (CID 19885678) is 5-(2,3-dichloro-4-nitrophenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-(2,3-dichloro-4-nitrophenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-(2,3-dichloro-4-nitrophenyl)pyrimidine-2,4-diamine is Nc1ncc(-c2ccc([N+](=O)[O-])c(Cl)c2Cl)c(N)n1.
What is the InChIKey of 5-(2,3-dichloro-4-nitrophenyl)pyrimidine-2,4-diamine?
The InChIKey is KHMNUGXWLDDSRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7Cl2N5O2/c11-7-4(1-2-6(8(7)12)17(18)19)5-3-15-10(14)16-9(5)13/h1-3H,(H4,13,14,15,16).
What are the key properties of 5-(2,3-dichloro-4-nitrophenyl)pyrimidine-2,4-diamine?
5-(2,3-dichloro-4-nitrophenyl)pyrimidine-2,4-diamine has a molecular weight of 300.11 g/mol, XLogP of 2.52, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dichloro-4-nitrophenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 19885678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).