[4-[2-(2-chlorophenyl)ethylamino]-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-pyridin-3-ylmethanone;dihydrochloride

C22H24Cl3N5O — CID 142062198

IUPAC[4-[2-(2-chlorophenyl)ethylamino]-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-pyridin-3-ylmethanone;dihydrochloride
SMILESCc1nc2c(c(NCCc3ccccc3Cl)n1)CCN(C(=O)c1cccnc1)C2.Cl.Cl
InChIInChI=1S/C22H22ClN5O.2ClH/c1-15-26-20-14-28(22(29)17-6-4-10-24-13-17)12-9-18(20)21(27-15)25-11-8-16-5-2-3-7-19(16)23;;/h2-7,10,13H,8-9,11-12,14H2,1H3,(H,25,26,27);2*1H
InChIKeyRNCTYGKUTRIZAR-UHFFFAOYSA-N
MW480.83 g/mol
LogP4.53
Rot. Bonds5

About [4-[2-(2-chlorophenyl)ethylamino]-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-pyridin-3-ylmethanone;dihydrochloride

[4-[2-(2-chlorophenyl)ethylamino]-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-pyridin-3-ylmethanone;dihydrochloride (PubChem CID 142062198) has the molecular formula C22H24Cl3N5O and a molecular weight of 480.83 g/mol. Its IUPAC name is [4-[2-(2-chlorophenyl)ethylamino]-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-pyridin-3-ylmethanone;dihydrochloride.

Molecular Properties

Compound Name[4-[2-(2-chlorophenyl)ethylamino]-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-pyridin-3-ylmethanone;dihydrochloride
PubChem CID142062198
Molecular FormulaC22H24Cl3N5O
Molecular Weight480.83 g/mol
Exact Mass479.10
IUPAC Name[4-[2-(2-chlorophenyl)ethylamino]-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-pyridin-3-ylmethanone;dihydrochloride
SMILESCc1nc2c(c(NCCc3ccccc3Cl)n1)CCN(C(=O)c1cccnc1)C2.Cl.Cl
InChIInChI=1S/C22H22ClN5O.2ClH/c1-15-26-20-14-28(22(29)17-6-4-10-24-13-17)12-9-18(20)21(27-15)25-11-8-16-5-2-3-7-19(16)23;;/h2-7,10,13H,8-9,11-12,14H2,1H3,(H,25,26,27);2*1H
InChIKeyRNCTYGKUTRIZAR-UHFFFAOYSA-N
XLogP4.53
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.83
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[2-(2,3-dimethoxyphenyl)ethylamino]-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
CID 56864916
2-(2-chlorophenyl)-1-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 110798857
[4-(2-piperidin-1-ylethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-pyridin-3-ylmethanone
CID 56868340
1-[4-(2-pyrazin-2-ylethylamino)-2-pyridin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
CID 70709785
(2-chloro-3-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl)-pyridin-3-ylmethanone
CID 112536314
[4-(2-propylsulfanylethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-pyridin-3-ylmethanone
CID 56917422
1-[4-(hexylamino)-2-pyridin-3-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
CID 56874581
1-[2-methyl-4-(2-pyridin-2-ylsulfanylethylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone
CID 50979593
1-[2-pyridin-2-yl-4-(pyridin-3-ylmethylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
CID 56867541
1-[2-chloro-4-[2-(1H-indol-3-yl)ethylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
CID 146405528
1-[4-[2-[(2R)-1-methylpyrrolidin-2-yl]ethylamino]-2-pyridin-3-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
CID 95527592
tert-butyl 2-chloro-4-[2-(1H-indol-3-yl)ethylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 4-[2-(1H-indol-3-yl)ethylamino]-2-pyridin-3-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;N-[2-(1H-indol-3-yl)ethyl]-2-pyridin-3-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine
CID 162063274

Frequently Asked Questions

What is the IUPAC name of [4-[2-(2-chlorophenyl)ethylamino]-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-pyridin-3-ylmethanone;dihydrochloride?
The IUPAC name of [4-[2-(2-chlorophenyl)ethylamino]-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-pyridin-3-ylmethanone;dihydrochloride (CID 142062198) is [4-[2-(2-chlorophenyl)ethylamino]-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-pyridin-3-ylmethanone;dihydrochloride.
What is the SMILES notation for [4-[2-(2-chlorophenyl)ethylamino]-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-pyridin-3-ylmethanone;dihydrochloride?
The canonical SMILES for [4-[2-(2-chlorophenyl)ethylamino]-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-pyridin-3-ylmethanone;dihydrochloride is Cc1nc2c(c(NCCc3ccccc3Cl)n1)CCN(C(=O)c1cccnc1)C2.Cl.Cl.
What is the InChIKey of [4-[2-(2-chlorophenyl)ethylamino]-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-pyridin-3-ylmethanone;dihydrochloride?
The InChIKey is RNCTYGKUTRIZAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O.2ClH/c1-15-26-20-14-28(22(29)17-6-4-10-24-13-17)12-9-18(20)21(27-15)25-11-8-16-5-2-3-7-19(16)23;;/h2-7,10,13H,8-9,11-12,14H2,1H3,(H,25,26,27);2*1H.
What are the key properties of [4-[2-(2-chlorophenyl)ethylamino]-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-pyridin-3-ylmethanone;dihydrochloride?
[4-[2-(2-chlorophenyl)ethylamino]-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-pyridin-3-ylmethanone;dihydrochloride has a molecular weight of 480.83 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(2-chlorophenyl)ethylamino]-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-pyridin-3-ylmethanone;dihydrochloride is sourced from PubChem (CID 142062198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).