(5S)-2-amino-5-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione

C21H19ClN4O4 — CID 135873571

IUPAC(5S)-2-amino-5-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
SMILESCOc1cc([C@@H]2CC(=O)Nc3nc(N)[nH]c(=O)c32)ccc1OCc1cccc(Cl)c1
InChIInChI=1S/C21H19ClN4O4/c1-29-16-8-12(5-6-15(16)30-10-11-3-2-4-13(22)7-11)14-9-17(27)24-19-18(14)20(28)26-21(23)25-19/h2-8,14H,9-10H2,1H3,(H4,23,24,25,26,27,28)/t14-/m0/s1
InChIKeyGGDYDEWIUHYFJK-AWEZNQCLSA-N
MW426.86 g/mol
LogP3.07
Rot. Bonds5

About (5S)-2-amino-5-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione

(5S)-2-amino-5-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione (PubChem CID 135873571) has the molecular formula C21H19ClN4O4 and a molecular weight of 426.86 g/mol. Its IUPAC name is (5S)-2-amino-5-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

Compound Name(5S)-2-amino-5-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
PubChem CID135873571
Molecular FormulaC21H19ClN4O4
Molecular Weight426.86 g/mol
Exact Mass426.11
IUPAC Name(5S)-2-amino-5-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
SMILESCOc1cc([C@@H]2CC(=O)Nc3nc(N)[nH]c(=O)c32)ccc1OCc1cccc(Cl)c1
InChIInChI=1S/C21H19ClN4O4/c1-29-16-8-12(5-6-15(16)30-10-11-3-2-4-13(22)7-11)14-9-17(27)24-19-18(14)20(28)26-21(23)25-19/h2-8,14H,9-10H2,1H3,(H4,23,24,25,26,27,28)/t14-/m0/s1
InChIKeyGGDYDEWIUHYFJK-AWEZNQCLSA-N
XLogP3.07
TPSA119.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.86
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

5-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-2-ethylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135621233
2-amino-5-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135511606
2-amino-5-(3-methoxy-4-propoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 138505644
2-amino-7-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-6,7-dihydro-4H-[1,3]thiazolo[4,5-b]pyridin-5-one
CID 42654149
(5S)-2-[(3-chlorophenyl)methylsulfanyl]-5-(4-ethoxy-3-methoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 136843118
(5R)-2-amino-5-[4-[(3-methylphenyl)methoxy]phenyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 136909874
2-[(3-chlorophenyl)methylsulfanyl]-5-(3,4-diethoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135969404
2-amino-5-(3-chloro-4-ethoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 142550473
(5R)-5-(3-methoxy-4-phenylmethoxyphenyl)-2-prop-2-enylsulfanyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135880462
2-amino-5-(4-hydroxy-3,5-dimethoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135511601
(5S)-5-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]-2-methyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135577649
(4S)-4-[3-[(3-chlorophenyl)methoxy]-4-methoxyphenyl]-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one
CID 135902867

Frequently Asked Questions

What is the IUPAC name of (5S)-2-amino-5-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The IUPAC name of (5S)-2-amino-5-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione (CID 135873571) is (5S)-2-amino-5-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione.
What is the SMILES notation for (5S)-2-amino-5-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The canonical SMILES for (5S)-2-amino-5-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione is COc1cc([C@@H]2CC(=O)Nc3nc(N)[nH]c(=O)c32)ccc1OCc1cccc(Cl)c1.
What is the InChIKey of (5S)-2-amino-5-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The InChIKey is GGDYDEWIUHYFJK-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H19ClN4O4/c1-29-16-8-12(5-6-15(16)30-10-11-3-2-4-13(22)7-11)14-9-17(27)24-19-18(14)20(28)26-21(23)25-19/h2-8,14H,9-10H2,1H3,(H4,23,24,25,26,27,28)/t14-/m0/s1.
What are the key properties of (5S)-2-amino-5-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
(5S)-2-amino-5-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione has a molecular weight of 426.86 g/mol, XLogP of 3.07, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-amino-5-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 135873571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).