5-(4-chloro-3-nitrophenyl)-6-ethyl-3-hydroxy-2-iminopyrimidin-4-amine

C12H12ClN5O3 — CID 10448070

IUPAC5-(4-chloro-3-nitrophenyl)-6-ethyl-3-hydroxy-2-iminopyrimidin-4-amine
SMILES[H]/N=c1\nc(CC)c(-c2ccc(Cl)c([N+](=O)[O-])c2)c(N)n1O
InChIInChI=1S/C12H12ClN5O3/c1-2-8-10(11(14)17(19)12(15)16-8)6-3-4-7(13)9(5-6)18(20)21/h3-5,15,19H,2,14H2,1H3/b15-12+
InChIKeyNBXNZLQNTQJCJC-NTCAYCPXSA-N
MW309.71 g/mol
LogP1.97
Rot. Bonds3

About 5-(4-chloro-3-nitrophenyl)-6-ethyl-3-hydroxy-2-iminopyrimidin-4-amine

5-(4-chloro-3-nitrophenyl)-6-ethyl-3-hydroxy-2-iminopyrimidin-4-amine (PubChem CID 10448070) has the molecular formula C12H12ClN5O3 and a molecular weight of 309.71 g/mol. Its IUPAC name is 5-(4-chloro-3-nitrophenyl)-6-ethyl-3-hydroxy-2-iminopyrimidin-4-amine.

Molecular Properties

Compound Name5-(4-chloro-3-nitrophenyl)-6-ethyl-3-hydroxy-2-iminopyrimidin-4-amine
PubChem CID10448070
Molecular FormulaC12H12ClN5O3
Molecular Weight309.71 g/mol
Exact Mass309.06
IUPAC Name5-(4-chloro-3-nitrophenyl)-6-ethyl-3-hydroxy-2-iminopyrimidin-4-amine
SMILES[H]/N=c1\nc(CC)c(-c2ccc(Cl)c([N+](=O)[O-])c2)c(N)n1O
InChIInChI=1S/C12H12ClN5O3/c1-2-8-10(11(14)17(19)12(15)16-8)6-3-4-7(13)9(5-6)18(20)21/h3-5,15,19H,2,14H2,1H3/b15-12+
InChIKeyNBXNZLQNTQJCJC-NTCAYCPXSA-N
XLogP1.97
TPSA131.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.71
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'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-(4-chloro-3-nitrophenyl)-6-ethyl-3-hydroxy-2-iminopyrimidin-4-amine?
The IUPAC name of 5-(4-chloro-3-nitrophenyl)-6-ethyl-3-hydroxy-2-iminopyrimidin-4-amine (CID 10448070) is 5-(4-chloro-3-nitrophenyl)-6-ethyl-3-hydroxy-2-iminopyrimidin-4-amine.
What is the SMILES notation for 5-(4-chloro-3-nitrophenyl)-6-ethyl-3-hydroxy-2-iminopyrimidin-4-amine?
The canonical SMILES for 5-(4-chloro-3-nitrophenyl)-6-ethyl-3-hydroxy-2-iminopyrimidin-4-amine is [H]/N=c1\nc(CC)c(-c2ccc(Cl)c([N+](=O)[O-])c2)c(N)n1O.
What is the InChIKey of 5-(4-chloro-3-nitrophenyl)-6-ethyl-3-hydroxy-2-iminopyrimidin-4-amine?
The InChIKey is NBXNZLQNTQJCJC-NTCAYCPXSA-N. The full InChI is InChI=1S/C12H12ClN5O3/c1-2-8-10(11(14)17(19)12(15)16-8)6-3-4-7(13)9(5-6)18(20)21/h3-5,15,19H,2,14H2,1H3/b15-12+.
What are the key properties of 5-(4-chloro-3-nitrophenyl)-6-ethyl-3-hydroxy-2-iminopyrimidin-4-amine?
5-(4-chloro-3-nitrophenyl)-6-ethyl-3-hydroxy-2-iminopyrimidin-4-amine has a molecular weight of 309.71 g/mol, XLogP of 1.97, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chloro-3-nitrophenyl)-6-ethyl-3-hydroxy-2-iminopyrimidin-4-amine is sourced from PubChem (CID 10448070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).