(3-chlorophenyl) 4-amino-6-(azetidin-3-ylmethylamino)pyrimidine-5-carboximidate

C15H17ClN6O — CID 130434476

IUPAC(3-chlorophenyl) 4-amino-6-(azetidin-3-ylmethylamino)pyrimidine-5-carboximidate
SMILES[H]/N=C(\Oc1cccc(Cl)c1)c1c(N)ncnc1NCC1CNC1
InChIInChI=1S/C15H17ClN6O/c16-10-2-1-3-11(4-10)23-14(18)12-13(17)21-8-22-15(12)20-7-9-5-19-6-9/h1-4,8-9,18-19H,5-7H2,(H3,17,20,21,22)/b18-14-
InChIKeyMPAAUWZEESNQNU-JXAWBTAJSA-N
MW332.80 g/mol
LogP1.75
Rot. Bonds5

About (3-chlorophenyl) 4-amino-6-(azetidin-3-ylmethylamino)pyrimidine-5-carboximidate

(3-chlorophenyl) 4-amino-6-(azetidin-3-ylmethylamino)pyrimidine-5-carboximidate (PubChem CID 130434476) has the molecular formula C15H17ClN6O and a molecular weight of 332.80 g/mol. Its IUPAC name is (3-chlorophenyl) 4-amino-6-(azetidin-3-ylmethylamino)pyrimidine-5-carboximidate.

Molecular Properties

Compound Name(3-chlorophenyl) 4-amino-6-(azetidin-3-ylmethylamino)pyrimidine-5-carboximidate
PubChem CID130434476
Molecular FormulaC15H17ClN6O
Molecular Weight332.80 g/mol
Exact Mass332.12
IUPAC Name(3-chlorophenyl) 4-amino-6-(azetidin-3-ylmethylamino)pyrimidine-5-carboximidate
SMILES[H]/N=C(\Oc1cccc(Cl)c1)c1c(N)ncnc1NCC1CNC1
InChIInChI=1S/C15H17ClN6O/c16-10-2-1-3-11(4-10)23-14(18)12-13(17)21-8-22-15(12)20-7-9-5-19-6-9/h1-4,8-9,18-19H,5-7H2,(H3,17,20,21,22)/b18-14-
InChIKeyMPAAUWZEESNQNU-JXAWBTAJSA-N
XLogP1.75
TPSA108.94 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.80
LogP ≤ 51.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl) 4-amino-6-(azetidin-3-ylmethylamino)pyrimidine-5-carboximidate?
The IUPAC name of (3-chlorophenyl) 4-amino-6-(azetidin-3-ylmethylamino)pyrimidine-5-carboximidate (CID 130434476) is (3-chlorophenyl) 4-amino-6-(azetidin-3-ylmethylamino)pyrimidine-5-carboximidate.
What is the SMILES notation for (3-chlorophenyl) 4-amino-6-(azetidin-3-ylmethylamino)pyrimidine-5-carboximidate?
The canonical SMILES for (3-chlorophenyl) 4-amino-6-(azetidin-3-ylmethylamino)pyrimidine-5-carboximidate is [H]/N=C(\Oc1cccc(Cl)c1)c1c(N)ncnc1NCC1CNC1.
What is the InChIKey of (3-chlorophenyl) 4-amino-6-(azetidin-3-ylmethylamino)pyrimidine-5-carboximidate?
The InChIKey is MPAAUWZEESNQNU-JXAWBTAJSA-N. The full InChI is InChI=1S/C15H17ClN6O/c16-10-2-1-3-11(4-10)23-14(18)12-13(17)21-8-22-15(12)20-7-9-5-19-6-9/h1-4,8-9,18-19H,5-7H2,(H3,17,20,21,22)/b18-14-.
What are the key properties of (3-chlorophenyl) 4-amino-6-(azetidin-3-ylmethylamino)pyrimidine-5-carboximidate?
(3-chlorophenyl) 4-amino-6-(azetidin-3-ylmethylamino)pyrimidine-5-carboximidate has a molecular weight of 332.80 g/mol, XLogP of 1.75, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl) 4-amino-6-(azetidin-3-ylmethylamino)pyrimidine-5-carboximidate is sourced from PubChem (CID 130434476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).