(3-chlorophenyl) 4-(dimethylamino)-2-phenylpyrimidine-5-carboxylate

C19H16ClN3O2 — CID 59517790

IUPAC(3-chlorophenyl) 4-(dimethylamino)-2-phenylpyrimidine-5-carboxylate
SMILESCN(C)c1nc(-c2ccccc2)ncc1C(=O)Oc1cccc(Cl)c1
InChIInChI=1S/C19H16ClN3O2/c1-23(2)18-16(19(24)25-15-10-6-9-14(20)11-15)12-21-17(22-18)13-7-4-3-5-8-13/h3-12H,1-2H3
InChIKeyNDRPPECTYIUSAD-UHFFFAOYSA-N
MW353.81 g/mol
LogP4.08
Rot. Bonds4

About (3-chlorophenyl) 4-(dimethylamino)-2-phenylpyrimidine-5-carboxylate

(3-chlorophenyl) 4-(dimethylamino)-2-phenylpyrimidine-5-carboxylate (PubChem CID 59517790) has the molecular formula C19H16ClN3O2 and a molecular weight of 353.81 g/mol. Its IUPAC name is (3-chlorophenyl) 4-(dimethylamino)-2-phenylpyrimidine-5-carboxylate.

Molecular Properties

Compound Name(3-chlorophenyl) 4-(dimethylamino)-2-phenylpyrimidine-5-carboxylate
PubChem CID59517790
Molecular FormulaC19H16ClN3O2
Molecular Weight353.81 g/mol
Exact Mass353.09
IUPAC Name(3-chlorophenyl) 4-(dimethylamino)-2-phenylpyrimidine-5-carboxylate
SMILESCN(C)c1nc(-c2ccccc2)ncc1C(=O)Oc1cccc(Cl)c1
InChIInChI=1S/C19H16ClN3O2/c1-23(2)18-16(19(24)25-15-10-6-9-14(20)11-15)12-21-17(22-18)13-7-4-3-5-8-13/h3-12H,1-2H3
InChIKeyNDRPPECTYIUSAD-UHFFFAOYSA-N
XLogP4.08
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.81
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl) 4-(dimethylamino)-2-phenylpyrimidine-5-carboxylate?
The IUPAC name of (3-chlorophenyl) 4-(dimethylamino)-2-phenylpyrimidine-5-carboxylate (CID 59517790) is (3-chlorophenyl) 4-(dimethylamino)-2-phenylpyrimidine-5-carboxylate.
What is the SMILES notation for (3-chlorophenyl) 4-(dimethylamino)-2-phenylpyrimidine-5-carboxylate?
The canonical SMILES for (3-chlorophenyl) 4-(dimethylamino)-2-phenylpyrimidine-5-carboxylate is CN(C)c1nc(-c2ccccc2)ncc1C(=O)Oc1cccc(Cl)c1.
What is the InChIKey of (3-chlorophenyl) 4-(dimethylamino)-2-phenylpyrimidine-5-carboxylate?
The InChIKey is NDRPPECTYIUSAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3O2/c1-23(2)18-16(19(24)25-15-10-6-9-14(20)11-15)12-21-17(22-18)13-7-4-3-5-8-13/h3-12H,1-2H3.
What are the key properties of (3-chlorophenyl) 4-(dimethylamino)-2-phenylpyrimidine-5-carboxylate?
(3-chlorophenyl) 4-(dimethylamino)-2-phenylpyrimidine-5-carboxylate has a molecular weight of 353.81 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl) 4-(dimethylamino)-2-phenylpyrimidine-5-carboxylate is sourced from PubChem (CID 59517790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).