(2-chlorophenyl)-[4-(4-methylphenoxy)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone

C25H25ClN4O2 — CID 42855415

IUPAC(2-chlorophenyl)-[4-(4-methylphenoxy)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
SMILESCc1ccc(Oc2nc(N3CCCC3)nc3c2CN(C(=O)c2ccccc2Cl)CC3)cc1
InChIInChI=1S/C25H25ClN4O2/c1-17-8-10-18(11-9-17)32-23-20-16-30(24(31)19-6-2-3-7-21(19)26)15-12-22(20)27-25(28-23)29-13-4-5-14-29/h2-3,6-11H,4-5,12-16H2,1H3
InChIKeySLNCNBZEIAGVLP-UHFFFAOYSA-N
MW448.95 g/mol
LogP5.03
Rot. Bonds4

About (2-chlorophenyl)-[4-(4-methylphenoxy)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone

(2-chlorophenyl)-[4-(4-methylphenoxy)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone (PubChem CID 42855415) has the molecular formula C25H25ClN4O2 and a molecular weight of 448.95 g/mol. Its IUPAC name is (2-chlorophenyl)-[4-(4-methylphenoxy)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone.

Molecular Properties

Compound Name(2-chlorophenyl)-[4-(4-methylphenoxy)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
PubChem CID42855415
Molecular FormulaC25H25ClN4O2
Molecular Weight448.95 g/mol
Exact Mass448.17
IUPAC Name(2-chlorophenyl)-[4-(4-methylphenoxy)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
SMILESCc1ccc(Oc2nc(N3CCCC3)nc3c2CN(C(=O)c2ccccc2Cl)CC3)cc1
InChIInChI=1S/C25H25ClN4O2/c1-17-8-10-18(11-9-17)32-23-20-16-30(24(31)19-6-2-3-7-21(19)26)15-12-22(20)27-25(28-23)29-13-4-5-14-29/h2-3,6-11H,4-5,12-16H2,1H3
InChIKeySLNCNBZEIAGVLP-UHFFFAOYSA-N
XLogP5.03
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.95
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

furan-2-yl-[4-(4-methylphenoxy)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
CID 46050277
(2-fluorophenyl)-[4-(3-methylphenoxy)-2-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
CID 42871113
benzyl 4-(4-methylphenoxy)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 42855421
(2-chlorophenyl)-(2-piperidin-1-yl-4-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methanone
CID 42855739
(4-chlorophenyl)-[4-(4-fluorophenoxy)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
CID 46050291
2-(4-fluorophenyl)-1-[4-(4-methylphenoxy)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone
CID 46073296
furan-2-yl-[4-(4-methylphenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
CID 46050479
(3,4-dichlorophenyl)-[4-(4-fluoro-3-methylphenoxy)-2-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
CID 42871182
[4-(4-methylphenoxy)-2-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-thiophen-2-ylmethanone
CID 46050324
[4-(3,4-difluorophenoxy)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(3-methylphenyl)methanone
CID 46073849
(2-chlorophenyl)-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(3-fluorophenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
CID 42871158
(3-fluorophenyl)-[4-(4-methoxyphenoxy)-2-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
CID 46050352

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)-[4-(4-methylphenoxy)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone?
The IUPAC name of (2-chlorophenyl)-[4-(4-methylphenoxy)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone (CID 42855415) is (2-chlorophenyl)-[4-(4-methylphenoxy)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone.
What is the SMILES notation for (2-chlorophenyl)-[4-(4-methylphenoxy)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone?
The canonical SMILES for (2-chlorophenyl)-[4-(4-methylphenoxy)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone is Cc1ccc(Oc2nc(N3CCCC3)nc3c2CN(C(=O)c2ccccc2Cl)CC3)cc1.
What is the InChIKey of (2-chlorophenyl)-[4-(4-methylphenoxy)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone?
The InChIKey is SLNCNBZEIAGVLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN4O2/c1-17-8-10-18(11-9-17)32-23-20-16-30(24(31)19-6-2-3-7-21(19)26)15-12-22(20)27-25(28-23)29-13-4-5-14-29/h2-3,6-11H,4-5,12-16H2,1H3.
What are the key properties of (2-chlorophenyl)-[4-(4-methylphenoxy)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone?
(2-chlorophenyl)-[4-(4-methylphenoxy)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone has a molecular weight of 448.95 g/mol, XLogP of 5.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)-[4-(4-methylphenoxy)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone is sourced from PubChem (CID 42855415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).