5-chloro-N-[1-(2,3-dichlorophenyl)ethyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide

C17H17Cl3N4O — CID 86968037

IUPAC5-chloro-N-[1-(2,3-dichlorophenyl)ethyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
SMILESCC(NC(=O)c1nc(N2CCCC2)ncc1Cl)c1cccc(Cl)c1Cl
InChIInChI=1S/C17H17Cl3N4O/c1-10(11-5-4-6-12(18)14(11)20)22-16(25)15-13(19)9-21-17(23-15)24-7-2-3-8-24/h4-6,9-10H,2-3,7-8H2,1H3,(H,22,25)
InChIKeySZAUMYZPAMWUGG-UHFFFAOYSA-N
MW399.71 g/mol
LogP4.53
Rot. Bonds4

About 5-chloro-N-[1-(2,3-dichlorophenyl)ethyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide

5-chloro-N-[1-(2,3-dichlorophenyl)ethyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide (PubChem CID 86968037) has the molecular formula C17H17Cl3N4O and a molecular weight of 399.71 g/mol. Its IUPAC name is 5-chloro-N-[1-(2,3-dichlorophenyl)ethyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[1-(2,3-dichlorophenyl)ethyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
PubChem CID86968037
Molecular FormulaC17H17Cl3N4O
Molecular Weight399.71 g/mol
Exact Mass398.05
IUPAC Name5-chloro-N-[1-(2,3-dichlorophenyl)ethyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
SMILESCC(NC(=O)c1nc(N2CCCC2)ncc1Cl)c1cccc(Cl)c1Cl
InChIInChI=1S/C17H17Cl3N4O/c1-10(11-5-4-6-12(18)14(11)20)22-16(25)15-13(19)9-21-17(23-15)24-7-2-3-8-24/h4-6,9-10H,2-3,7-8H2,1H3,(H,22,25)
InChIKeySZAUMYZPAMWUGG-UHFFFAOYSA-N
XLogP4.53
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.71
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-N-[(1R)-1-pyridin-3-ylethyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 94172656
5-chloro-N-[(1R)-1-(2-fluorophenyl)ethyl]-2-morpholin-4-ylpyrimidine-4-carboxamide
CID 51958351
(2R,3S)-3-[(5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]-2-methyl-3-phenylpropanoic acid
CID 124697860
5-chloro-N-[1-(4-fluorophenyl)-1-hydroxypropan-2-yl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 166201990
(3R)-3-[(5-chloro-2-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]-3-thiophen-2-ylpropanoic acid
CID 124704765
5-chloro-N-[5-chloro-2-(propan-2-ylcarbamoyl)phenyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 55807381
5-chloro-N-(3-iodophenyl)-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 55736428
5-chloro-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 55777387
5-chloro-N-methyl-N-propan-2-yl-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 78888212
5-chloro-N-cycloheptyl-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 51116278
5-chloro-N-phenyl-N-propan-2-yl-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 87037741
2-(azetidin-1-yl)-5-chloropyrimidine-4-carboxylic acid
CID 84679906

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[1-(2,3-dichlorophenyl)ethyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide?
The IUPAC name of 5-chloro-N-[1-(2,3-dichlorophenyl)ethyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide (CID 86968037) is 5-chloro-N-[1-(2,3-dichlorophenyl)ethyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide.
What is the SMILES notation for 5-chloro-N-[1-(2,3-dichlorophenyl)ethyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide?
The canonical SMILES for 5-chloro-N-[1-(2,3-dichlorophenyl)ethyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide is CC(NC(=O)c1nc(N2CCCC2)ncc1Cl)c1cccc(Cl)c1Cl.
What is the InChIKey of 5-chloro-N-[1-(2,3-dichlorophenyl)ethyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide?
The InChIKey is SZAUMYZPAMWUGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl3N4O/c1-10(11-5-4-6-12(18)14(11)20)22-16(25)15-13(19)9-21-17(23-15)24-7-2-3-8-24/h4-6,9-10H,2-3,7-8H2,1H3,(H,22,25).
What are the key properties of 5-chloro-N-[1-(2,3-dichlorophenyl)ethyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide?
5-chloro-N-[1-(2,3-dichlorophenyl)ethyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide has a molecular weight of 399.71 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[1-(2,3-dichlorophenyl)ethyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide is sourced from PubChem (CID 86968037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).