4-[3-(3-chlorophenyl)pyrrolidin-1-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

C17H19ClN4 — CID 56757156

IUPAC4-[3-(3-chlorophenyl)pyrrolidin-1-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
SMILESClc1cccc(C2CCN(c3ncnc4c3CCNC4)C2)c1
InChIInChI=1S/C17H19ClN4/c18-14-3-1-2-12(8-14)13-5-7-22(10-13)17-15-4-6-19-9-16(15)20-11-21-17/h1-3,8,11,13,19H,4-7,9-10H2
InChIKeyRZKRSLXGSWDJLY-UHFFFAOYSA-N
MW314.82 g/mol
LogP2.77
Rot. Bonds2

About 4-[3-(3-chlorophenyl)pyrrolidin-1-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

4-[3-(3-chlorophenyl)pyrrolidin-1-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine (PubChem CID 56757156) has the molecular formula C17H19ClN4 and a molecular weight of 314.82 g/mol. Its IUPAC name is 4-[3-(3-chlorophenyl)pyrrolidin-1-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine.

Molecular Properties

Compound Name4-[3-(3-chlorophenyl)pyrrolidin-1-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
PubChem CID56757156
Molecular FormulaC17H19ClN4
Molecular Weight314.82 g/mol
Exact Mass314.13
IUPAC Name4-[3-(3-chlorophenyl)pyrrolidin-1-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
SMILESClc1cccc(C2CCN(c3ncnc4c3CCNC4)C2)c1
InChIInChI=1S/C17H19ClN4/c18-14-3-1-2-12(8-14)13-5-7-22(10-13)17-15-4-6-19-9-16(15)20-11-21-17/h1-3,8,11,13,19H,4-7,9-10H2
InChIKeyRZKRSLXGSWDJLY-UHFFFAOYSA-N
XLogP2.77
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.82
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-chlorophenyl)pyrrolidin-1-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine?
The IUPAC name of 4-[3-(3-chlorophenyl)pyrrolidin-1-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine (CID 56757156) is 4-[3-(3-chlorophenyl)pyrrolidin-1-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine.
What is the SMILES notation for 4-[3-(3-chlorophenyl)pyrrolidin-1-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine?
The canonical SMILES for 4-[3-(3-chlorophenyl)pyrrolidin-1-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine is Clc1cccc(C2CCN(c3ncnc4c3CCNC4)C2)c1.
What is the InChIKey of 4-[3-(3-chlorophenyl)pyrrolidin-1-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine?
The InChIKey is RZKRSLXGSWDJLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4/c18-14-3-1-2-12(8-14)13-5-7-22(10-13)17-15-4-6-19-9-16(15)20-11-21-17/h1-3,8,11,13,19H,4-7,9-10H2.
What are the key properties of 4-[3-(3-chlorophenyl)pyrrolidin-1-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine?
4-[3-(3-chlorophenyl)pyrrolidin-1-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine has a molecular weight of 314.82 g/mol, XLogP of 2.77, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-chlorophenyl)pyrrolidin-1-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine is sourced from PubChem (CID 56757156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).