6-benzyl-4-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;6-benzyl-4-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;4-methoxy-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine

C37H42ClN9O2 — CID 158726618

IUPAC6-benzyl-4-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;6-benzyl-4-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;4-methoxy-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine
SMILESCOc1ncnc2c1CN(Cc1ccccc1)CC2.COc1ncnc2c1CNCC2.Clc1ncnc2c1CN(Cc1ccccc1)CC2
InChIInChI=1S/C15H17N3O.C14H14ClN3.C8H11N3O/c1-19-15-13-10-18(8-7-14(13)16-11-17-15)9-12-5-3-2-4-6-12;15-14-12-9-18(7-6-13(12)16-10-17-14)8-11-4-2-1-3-5-11;1-12-8-6-4-9-3-2-7(6)10-5-11-8/h2-6,11H,7-10H2,1H3;1-5,10H,6-9H2;5,9H,2-4H2,1H3
InChIKeyIKORVIDVQUPUPE-UHFFFAOYSA-N
MW680.26 g/mol
LogP4.86
Rot. Bonds6

About 6-benzyl-4-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;6-benzyl-4-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;4-methoxy-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine

6-benzyl-4-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;6-benzyl-4-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;4-methoxy-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine (PubChem CID 158726618) has the molecular formula C37H42ClN9O2 and a molecular weight of 680.26 g/mol. Its IUPAC name is 6-benzyl-4-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;6-benzyl-4-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;4-methoxy-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine.

Molecular Properties

Compound Name6-benzyl-4-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;6-benzyl-4-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;4-methoxy-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine
PubChem CID158726618
Molecular FormulaC37H42ClN9O2
Molecular Weight680.26 g/mol
Exact Mass679.31
IUPAC Name6-benzyl-4-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;6-benzyl-4-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;4-methoxy-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine
SMILESCOc1ncnc2c1CN(Cc1ccccc1)CC2.COc1ncnc2c1CNCC2.Clc1ncnc2c1CN(Cc1ccccc1)CC2
InChIInChI=1S/C15H17N3O.C14H14ClN3.C8H11N3O/c1-19-15-13-10-18(8-7-14(13)16-11-17-15)9-12-5-3-2-4-6-12;15-14-12-9-18(7-6-13(12)16-10-17-14)8-11-4-2-1-3-5-11;1-12-8-6-4-9-3-2-7(6)10-5-11-8/h2-6,11H,7-10H2,1H3;1-5,10H,6-9H2;5,9H,2-4H2,1H3
InChIKeyIKORVIDVQUPUPE-UHFFFAOYSA-N
XLogP4.86
TPSA114.31 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.26
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 6-benzyl-4-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;6-benzyl-4-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;4-methoxy-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine with MolForge

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Related Compounds

6-benzyl-4-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 59447643
2-[(4-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]benzonitrile
CID 86773101
5-[(4-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]-2-methyl-1,3-thiazole
CID 86773157
6-[(5-fluoro-2-methoxyphenyl)methyl]-4-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 86773118
4-methoxy-6-(2-methylsulfonylethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 86773664
6-benzyl-4-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;6-benzyl-N-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine;5-chloro-2-[4-[[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile;N-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-amine
CID 158559698
(5S)-5-[(4-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]pyrrolidin-2-one
CID 175900181
4-(2-ethoxyphenoxy)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine
CID 81222427
6-benzyl-4-chloro-2-(chloromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 81217160
4-(2-methoxyethoxy)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine
CID 81222865
4-[3-(methoxymethyl)phenoxy]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine
CID 81222870
(2S)-3-(3-chlorophenyl)-1-(4-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-2-methylpropan-1-one
CID 97243908

Frequently Asked Questions

What is the IUPAC name of 6-benzyl-4-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;6-benzyl-4-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;4-methoxy-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine?
The IUPAC name of 6-benzyl-4-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;6-benzyl-4-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;4-methoxy-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine (CID 158726618) is 6-benzyl-4-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;6-benzyl-4-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;4-methoxy-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine.
What is the SMILES notation for 6-benzyl-4-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;6-benzyl-4-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;4-methoxy-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine?
The canonical SMILES for 6-benzyl-4-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;6-benzyl-4-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;4-methoxy-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine is COc1ncnc2c1CN(Cc1ccccc1)CC2.COc1ncnc2c1CNCC2.Clc1ncnc2c1CN(Cc1ccccc1)CC2.
What is the InChIKey of 6-benzyl-4-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;6-benzyl-4-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;4-methoxy-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine?
The InChIKey is IKORVIDVQUPUPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O.C14H14ClN3.C8H11N3O/c1-19-15-13-10-18(8-7-14(13)16-11-17-15)9-12-5-3-2-4-6-12;15-14-12-9-18(7-6-13(12)16-10-17-14)8-11-4-2-1-3-5-11;1-12-8-6-4-9-3-2-7(6)10-5-11-8/h2-6,11H,7-10H2,1H3;1-5,10H,6-9H2;5,9H,2-4H2,1H3.
What are the key properties of 6-benzyl-4-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;6-benzyl-4-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;4-methoxy-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine?
6-benzyl-4-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;6-benzyl-4-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;4-methoxy-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine has a molecular weight of 680.26 g/mol, XLogP of 4.86, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-4-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;6-benzyl-4-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;4-methoxy-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine is sourced from PubChem (CID 158726618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).