2-[1-(2-acetamidoacetyl)pyrrolidin-3-yl]-N-(4-chlorophenyl)-4-methylpyrimidine-5-carboxamide

C20H22ClN5O3 — CID 110088679

IUPAC2-[1-(2-acetamidoacetyl)pyrrolidin-3-yl]-N-(4-chlorophenyl)-4-methylpyrimidine-5-carboxamide
SMILESCC(=O)NCC(=O)N1CCC(c2ncc(C(=O)Nc3ccc(Cl)cc3)c(C)n2)C1
InChIInChI=1S/C20H22ClN5O3/c1-12-17(20(29)25-16-5-3-15(21)4-6-16)9-23-19(24-12)14-7-8-26(11-14)18(28)10-22-13(2)27/h3-6,9,14H,7-8,10-11H2,1-2H3,(H,22,27)(H,25,29)
InChIKeyPVLKLQQAXXNLGE-UHFFFAOYSA-N
MW415.88 g/mol
LogP2.14
Rot. Bonds5

About 2-[1-(2-acetamidoacetyl)pyrrolidin-3-yl]-N-(4-chlorophenyl)-4-methylpyrimidine-5-carboxamide

2-[1-(2-acetamidoacetyl)pyrrolidin-3-yl]-N-(4-chlorophenyl)-4-methylpyrimidine-5-carboxamide (PubChem CID 110088679) has the molecular formula C20H22ClN5O3 and a molecular weight of 415.88 g/mol. Its IUPAC name is 2-[1-(2-acetamidoacetyl)pyrrolidin-3-yl]-N-(4-chlorophenyl)-4-methylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[1-(2-acetamidoacetyl)pyrrolidin-3-yl]-N-(4-chlorophenyl)-4-methylpyrimidine-5-carboxamide
PubChem CID110088679
Molecular FormulaC20H22ClN5O3
Molecular Weight415.88 g/mol
Exact Mass415.14
IUPAC Name2-[1-(2-acetamidoacetyl)pyrrolidin-3-yl]-N-(4-chlorophenyl)-4-methylpyrimidine-5-carboxamide
SMILESCC(=O)NCC(=O)N1CCC(c2ncc(C(=O)Nc3ccc(Cl)cc3)c(C)n2)C1
InChIInChI=1S/C20H22ClN5O3/c1-12-17(20(29)25-16-5-3-15(21)4-6-16)9-23-19(24-12)14-7-8-26(11-14)18(28)10-22-13(2)27/h3-6,9,14H,7-8,10-11H2,1-2H3,(H,22,27)(H,25,29)
InChIKeyPVLKLQQAXXNLGE-UHFFFAOYSA-N
XLogP2.14
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.88
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3S)-1-(2-acetamidoacetyl)pyrrolidin-3-yl]-N-(4-methoxyphenyl)-4-methylpyrimidine-5-carboxamide
CID 92640165
2-(1-benzoylpyrrolidin-3-yl)-N-(4-chlorophenyl)-4-methylpyrimidine-5-carboxamide
CID 110088672
N-(4-chlorophenyl)-4-methyl-2-[1-(2-morpholin-4-ylacetyl)pyrrolidin-3-yl]pyrimidine-5-carboxamide
CID 110250685
2-[(2R)-1-(2-acetamidoacetyl)piperidin-2-yl]-N-(4-chlorophenyl)-4-methylpyrimidine-5-carboxamide
CID 92636569
N-(4-chlorophenyl)-4-methyl-2-[(3S)-1-(pyridine-2-carbonyl)pyrrolidin-3-yl]pyrimidine-5-carboxamide
CID 92636399
2-[(3S)-1-(2-acetamidoacetyl)pyrrolidin-3-yl]-N-(2-methoxyphenyl)-4-methylpyrimidine-5-carboxamide
CID 92640153
N-(4-chlorophenyl)-2-[(3R)-1-cyclopentylpyrrolidin-3-yl]-4-methylpyrimidine-5-carboxamide
CID 92636404
2-[1-[2-(azetidin-1-yl)-2-oxoethyl]piperidin-4-yl]-N-(4-chlorophenyl)-4-methylpyrimidine-5-carboxamide
CID 110084840
2-[(3S)-1-(2-methoxyacetyl)pyrrolidin-3-yl]-N-(4-methoxyphenyl)-4-methylpyrimidine-5-carboxamide
CID 92640157
N-(4-methoxyphenyl)-4-methyl-2-[1-(2-pyrrolidin-1-ylacetyl)pyrrolidin-3-yl]pyrimidine-5-carboxamide
CID 110250655
N-(4-chlorophenyl)-4-methyl-2-[1-(oxan-4-yl)pyrrolidin-3-yl]pyrimidine-5-carboxamide
CID 110250665
N-(4-chlorophenyl)-4-methyl-2-[1-(5-methyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]pyrimidine-5-carboxamide
CID 110084844

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-acetamidoacetyl)pyrrolidin-3-yl]-N-(4-chlorophenyl)-4-methylpyrimidine-5-carboxamide?
The IUPAC name of 2-[1-(2-acetamidoacetyl)pyrrolidin-3-yl]-N-(4-chlorophenyl)-4-methylpyrimidine-5-carboxamide (CID 110088679) is 2-[1-(2-acetamidoacetyl)pyrrolidin-3-yl]-N-(4-chlorophenyl)-4-methylpyrimidine-5-carboxamide.
What is the SMILES notation for 2-[1-(2-acetamidoacetyl)pyrrolidin-3-yl]-N-(4-chlorophenyl)-4-methylpyrimidine-5-carboxamide?
The canonical SMILES for 2-[1-(2-acetamidoacetyl)pyrrolidin-3-yl]-N-(4-chlorophenyl)-4-methylpyrimidine-5-carboxamide is CC(=O)NCC(=O)N1CCC(c2ncc(C(=O)Nc3ccc(Cl)cc3)c(C)n2)C1.
What is the InChIKey of 2-[1-(2-acetamidoacetyl)pyrrolidin-3-yl]-N-(4-chlorophenyl)-4-methylpyrimidine-5-carboxamide?
The InChIKey is PVLKLQQAXXNLGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5O3/c1-12-17(20(29)25-16-5-3-15(21)4-6-16)9-23-19(24-12)14-7-8-26(11-14)18(28)10-22-13(2)27/h3-6,9,14H,7-8,10-11H2,1-2H3,(H,22,27)(H,25,29).
What are the key properties of 2-[1-(2-acetamidoacetyl)pyrrolidin-3-yl]-N-(4-chlorophenyl)-4-methylpyrimidine-5-carboxamide?
2-[1-(2-acetamidoacetyl)pyrrolidin-3-yl]-N-(4-chlorophenyl)-4-methylpyrimidine-5-carboxamide has a molecular weight of 415.88 g/mol, XLogP of 2.14, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-acetamidoacetyl)pyrrolidin-3-yl]-N-(4-chlorophenyl)-4-methylpyrimidine-5-carboxamide is sourced from PubChem (CID 110088679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).