6-(3,4-dichlorophenyl)-N-[(2S)-pyrrolidine-2-carbonyl]pyrimidine-4-carboxamide

C16H14Cl2N4O2 — CID 71282654

IUPAC6-(3,4-dichlorophenyl)-N-[(2S)-pyrrolidine-2-carbonyl]pyrimidine-4-carboxamide
SMILESO=C(NC(=O)[C@@H]1CCCN1)c1cc(-c2ccc(Cl)c(Cl)c2)ncn1
InChIInChI=1S/C16H14Cl2N4O2/c17-10-4-3-9(6-11(10)18)13-7-14(21-8-20-13)16(24)22-15(23)12-2-1-5-19-12/h3-4,6-8,12,19H,1-2,5H2,(H,22,23,24)/t12-/m0/s1
InChIKeyPTPCIBJMAKHRKQ-LBPRGKRZSA-N
MW365.22 g/mol
LogP2.46
Rot. Bonds3

About 6-(3,4-dichlorophenyl)-N-[(2S)-pyrrolidine-2-carbonyl]pyrimidine-4-carboxamide

6-(3,4-dichlorophenyl)-N-[(2S)-pyrrolidine-2-carbonyl]pyrimidine-4-carboxamide (PubChem CID 71282654) has the molecular formula C16H14Cl2N4O2 and a molecular weight of 365.22 g/mol. Its IUPAC name is 6-(3,4-dichlorophenyl)-N-[(2S)-pyrrolidine-2-carbonyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-(3,4-dichlorophenyl)-N-[(2S)-pyrrolidine-2-carbonyl]pyrimidine-4-carboxamide
PubChem CID71282654
Molecular FormulaC16H14Cl2N4O2
Molecular Weight365.22 g/mol
Exact Mass364.05
IUPAC Name6-(3,4-dichlorophenyl)-N-[(2S)-pyrrolidine-2-carbonyl]pyrimidine-4-carboxamide
SMILESO=C(NC(=O)[C@@H]1CCCN1)c1cc(-c2ccc(Cl)c(Cl)c2)ncn1
InChIInChI=1S/C16H14Cl2N4O2/c17-10-4-3-9(6-11(10)18)13-7-14(21-8-20-13)16(24)22-15(23)12-2-1-5-19-12/h3-4,6-8,12,19H,1-2,5H2,(H,22,23,24)/t12-/m0/s1
InChIKeyPTPCIBJMAKHRKQ-LBPRGKRZSA-N
XLogP2.46
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.22
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[4-(3,4-dichlorophenyl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 166625589
methyl 2-[[6-(3,4-dichlorophenyl)pyrimidine-4-carbonyl]amino]acetate
CID 71282712
6-(3,4-dichlorophenyl)-N-(1,3-thiazol-2-yl)pyrimidine-4-carboxamide
CID 87314477
N-(3,4-dichlorophenyl)piperidine-2-carboxamide;hydrochloride
CID 42943662
(2S)-N-(5-chloro-2-pyridinyl)pyrrolidine-2-carboxamide
CID 24749623
N-(5-acetamido-2-chlorophenyl)pyrrolidine-2-carboxamide
CID 119280739
(2R)-N-(4-chlorophenyl)pyrrolidine-2-carboxamide
CID 7183288
(2S)-N-(4-cyanobenzoyl)pyrrolidine-2-carboxamide
CID 20613025
(2S)-N-(2-chloro-5-methylphenyl)pyrrolidine-2-carboxamide
CID 103794561
N-(2-phenyl-4-pyridinyl)pyrrolidine-2-carboxamide
CID 119877635
N-(4-chloro-3-fluorophenyl)pyrrolidine-2-carboxamide;hydrochloride
CID 119281092
[6-(4-chloro-3-methylphenyl)pyrimidin-4-yl]-[(3R,5S)-3,5-dimethylpiperazin-1-yl]methanone
CID 144544678

Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dichlorophenyl)-N-[(2S)-pyrrolidine-2-carbonyl]pyrimidine-4-carboxamide?
The IUPAC name of 6-(3,4-dichlorophenyl)-N-[(2S)-pyrrolidine-2-carbonyl]pyrimidine-4-carboxamide (CID 71282654) is 6-(3,4-dichlorophenyl)-N-[(2S)-pyrrolidine-2-carbonyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 6-(3,4-dichlorophenyl)-N-[(2S)-pyrrolidine-2-carbonyl]pyrimidine-4-carboxamide?
The canonical SMILES for 6-(3,4-dichlorophenyl)-N-[(2S)-pyrrolidine-2-carbonyl]pyrimidine-4-carboxamide is O=C(NC(=O)[C@@H]1CCCN1)c1cc(-c2ccc(Cl)c(Cl)c2)ncn1.
What is the InChIKey of 6-(3,4-dichlorophenyl)-N-[(2S)-pyrrolidine-2-carbonyl]pyrimidine-4-carboxamide?
The InChIKey is PTPCIBJMAKHRKQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H14Cl2N4O2/c17-10-4-3-9(6-11(10)18)13-7-14(21-8-20-13)16(24)22-15(23)12-2-1-5-19-12/h3-4,6-8,12,19H,1-2,5H2,(H,22,23,24)/t12-/m0/s1.
What are the key properties of 6-(3,4-dichlorophenyl)-N-[(2S)-pyrrolidine-2-carbonyl]pyrimidine-4-carboxamide?
6-(3,4-dichlorophenyl)-N-[(2S)-pyrrolidine-2-carbonyl]pyrimidine-4-carboxamide has a molecular weight of 365.22 g/mol, XLogP of 2.46, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dichlorophenyl)-N-[(2S)-pyrrolidine-2-carbonyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 71282654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).