5-chloro-2-pyrrolidin-1-yl-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylpyrimidine-4-carboxamide

C20H21ClN4O3 — CID 55773877

IUPAC5-chloro-2-pyrrolidin-1-yl-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylpyrimidine-4-carboxamide
SMILESO=C(Nc1ccc2c(c1)OC1(CCCC1)O2)c1nc(N2CCCC2)ncc1Cl
InChIInChI=1S/C20H21ClN4O3/c21-14-12-22-19(25-9-3-4-10-25)24-17(14)18(26)23-13-5-6-15-16(11-13)28-20(27-15)7-1-2-8-20/h5-6,11-12H,1-4,7-10H2,(H,23,26)
InChIKeyXXILNVRRFFDKTB-UHFFFAOYSA-N
MW400.87 g/mol
LogP4.02
Rot. Bonds3

About 5-chloro-2-pyrrolidin-1-yl-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylpyrimidine-4-carboxamide

5-chloro-2-pyrrolidin-1-yl-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylpyrimidine-4-carboxamide (PubChem CID 55773877) has the molecular formula C20H21ClN4O3 and a molecular weight of 400.87 g/mol. Its IUPAC name is 5-chloro-2-pyrrolidin-1-yl-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name5-chloro-2-pyrrolidin-1-yl-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylpyrimidine-4-carboxamide
PubChem CID55773877
Molecular FormulaC20H21ClN4O3
Molecular Weight400.87 g/mol
Exact Mass400.13
IUPAC Name5-chloro-2-pyrrolidin-1-yl-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylpyrimidine-4-carboxamide
SMILESO=C(Nc1ccc2c(c1)OC1(CCCC1)O2)c1nc(N2CCCC2)ncc1Cl
InChIInChI=1S/C20H21ClN4O3/c21-14-12-22-19(25-9-3-4-10-25)24-17(14)18(26)23-13-5-6-15-16(11-13)28-20(27-15)7-1-2-8-20/h5-6,11-12H,1-4,7-10H2,(H,23,26)
InChIKeyXXILNVRRFFDKTB-UHFFFAOYSA-N
XLogP4.02
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.87
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-chloro-N-(3-iodophenyl)-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 55736428
5-chloro-N-[4-(2-oxoimidazolidin-1-yl)phenyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 55776108
5-chloro-N-[2-[(4-chlorophenyl)carbamoyl]phenyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 55772981
5-chloro-N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 56507678
2-chloro-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylpyridine-3-carboxamide
CID 26757505
5-chloro-N-(4-phenylmethoxyphenyl)-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 47038396
5-chloro-N-[(1-hydroxycyclohexyl)methyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 111446102
2-(azepan-1-yl)-N-(3,4-dichlorophenyl)pyrimidine-4-carboxamide
CID 109313267
5-chloro-N-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 55777588
5-chloro-2-pyrrolidin-1-yl-N-(5-thiophen-2-yl-1H-pyrazol-3-yl)pyrimidine-4-carboxamide
CID 55977487
6-methyl-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylpyridine-3-carboxamide
CID 51333086
2-chloro-4-nitro-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylbenzamide
CID 26173890

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-pyrrolidin-1-yl-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylpyrimidine-4-carboxamide?
The IUPAC name of 5-chloro-2-pyrrolidin-1-yl-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylpyrimidine-4-carboxamide (CID 55773877) is 5-chloro-2-pyrrolidin-1-yl-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylpyrimidine-4-carboxamide.
What is the SMILES notation for 5-chloro-2-pyrrolidin-1-yl-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylpyrimidine-4-carboxamide?
The canonical SMILES for 5-chloro-2-pyrrolidin-1-yl-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylpyrimidine-4-carboxamide is O=C(Nc1ccc2c(c1)OC1(CCCC1)O2)c1nc(N2CCCC2)ncc1Cl.
What is the InChIKey of 5-chloro-2-pyrrolidin-1-yl-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylpyrimidine-4-carboxamide?
The InChIKey is XXILNVRRFFDKTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O3/c21-14-12-22-19(25-9-3-4-10-25)24-17(14)18(26)23-13-5-6-15-16(11-13)28-20(27-15)7-1-2-8-20/h5-6,11-12H,1-4,7-10H2,(H,23,26).
What are the key properties of 5-chloro-2-pyrrolidin-1-yl-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylpyrimidine-4-carboxamide?
5-chloro-2-pyrrolidin-1-yl-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylpyrimidine-4-carboxamide has a molecular weight of 400.87 g/mol, XLogP of 4.02, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-pyrrolidin-1-yl-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylpyrimidine-4-carboxamide is sourced from PubChem (CID 55773877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).