2-amino-5-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione

C22H22N4O4 — CID 135511606

IUPAC2-amino-5-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
SMILESCOc1cc(C2CC(=O)Nc3nc(N)[nH]c(=O)c32)ccc1OCc1ccc(C)cc1
InChIInChI=1S/C22H22N4O4/c1-12-3-5-13(6-4-12)11-30-16-8-7-14(9-17(16)29-2)15-10-18(27)24-20-19(15)21(28)26-22(23)25-20/h3-9,15H,10-11H2,1-2H3,(H4,23,24,25,26,27,28)
InChIKeyKHXSBUDPFUOTJY-UHFFFAOYSA-N
MW406.44 g/mol
LogP2.72
Rot. Bonds5

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

2-amino-5-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione (PubChem CID 135511606) has the molecular formula C22H22N4O4 and a molecular weight of 406.44 g/mol. Its IUPAC name is 2-amino-5-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

Compound Name2-amino-5-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
PubChem CID135511606
Molecular FormulaC22H22N4O4
Molecular Weight406.44 g/mol
Exact Mass406.16
IUPAC Name2-amino-5-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
SMILESCOc1cc(C2CC(=O)Nc3nc(N)[nH]c(=O)c32)ccc1OCc1ccc(C)cc1
InChIInChI=1S/C22H22N4O4/c1-12-3-5-13(6-4-12)11-30-16-8-7-14(9-17(16)29-2)15-10-18(27)24-20-19(15)21(28)26-22(23)25-20/h3-9,15H,10-11H2,1-2H3,(H4,23,24,25,26,27,28)
InChIKeyKHXSBUDPFUOTJY-UHFFFAOYSA-N
XLogP2.72
TPSA119.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The IUPAC name of 2-amino-5-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione (CID 135511606) is 2-amino-5-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione.
What is the SMILES notation for 2-amino-5-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The canonical SMILES for 2-amino-5-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione is COc1cc(C2CC(=O)Nc3nc(N)[nH]c(=O)c32)ccc1OCc1ccc(C)cc1.
What is the InChIKey of 2-amino-5-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
The InChIKey is KHXSBUDPFUOTJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4/c1-12-3-5-13(6-4-12)11-30-16-8-7-14(9-17(16)29-2)15-10-18(27)24-20-19(15)21(28)26-22(23)25-20/h3-9,15H,10-11H2,1-2H3,(H4,23,24,25,26,27,28).
What are the key properties of 2-amino-5-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione?
2-amino-5-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione has a molecular weight of 406.44 g/mol, XLogP of 2.72, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 135511606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).