7-(3,4-dichlorobenzoyl)-2-[2-hydroxyethyl-[(4-methoxyphenyl)methyl]amino]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

C24H24Cl2N4O4 — CID 155113593

IUPAC7-(3,4-dichlorobenzoyl)-2-[2-hydroxyethyl-[(4-methoxyphenyl)methyl]amino]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCOc1ccc(CN(CCO)c2nc3c(c(=O)[nH]2)CCN(C(=O)c2ccc(Cl)c(Cl)c2)C3)cc1
InChIInChI=1S/C24H24Cl2N4O4/c1-34-17-5-2-15(3-6-17)13-30(10-11-31)24-27-21-14-29(9-8-18(21)22(32)28-24)23(33)16-4-7-19(25)20(26)12-16/h2-7,12,31H,8-11,13-14H2,1H3,(H,27,28,32)
InChIKeySSDMQKNFOVSRLC-UHFFFAOYSA-N
MW503.39 g/mol
LogP3.28
Rot. Bonds7

About 7-(3,4-dichlorobenzoyl)-2-[2-hydroxyethyl-[(4-methoxyphenyl)methyl]amino]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

7-(3,4-dichlorobenzoyl)-2-[2-hydroxyethyl-[(4-methoxyphenyl)methyl]amino]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 155113593) has the molecular formula C24H24Cl2N4O4 and a molecular weight of 503.39 g/mol. Its IUPAC name is 7-(3,4-dichlorobenzoyl)-2-[2-hydroxyethyl-[(4-methoxyphenyl)methyl]amino]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-(3,4-dichlorobenzoyl)-2-[2-hydroxyethyl-[(4-methoxyphenyl)methyl]amino]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID155113593
Molecular FormulaC24H24Cl2N4O4
Molecular Weight503.39 g/mol
Exact Mass502.12
IUPAC Name7-(3,4-dichlorobenzoyl)-2-[2-hydroxyethyl-[(4-methoxyphenyl)methyl]amino]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCOc1ccc(CN(CCO)c2nc3c(c(=O)[nH]2)CCN(C(=O)c2ccc(Cl)c(Cl)c2)C3)cc1
InChIInChI=1S/C24H24Cl2N4O4/c1-34-17-5-2-15(3-6-17)13-30(10-11-31)24-27-21-14-29(9-8-18(21)22(32)28-24)23(33)16-4-7-19(25)20(26)12-16/h2-7,12,31H,8-11,13-14H2,1H3,(H,27,28,32)
InChIKeySSDMQKNFOVSRLC-UHFFFAOYSA-N
XLogP3.28
TPSA98.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.39
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(3,4-dichlorobenzoyl)-2-[2-hydroxyethyl-[(4-methoxyphenyl)methyl]amino]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 7-(3,4-dichlorobenzoyl)-2-[2-hydroxyethyl-[(4-methoxyphenyl)methyl]amino]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 155113593) is 7-(3,4-dichlorobenzoyl)-2-[2-hydroxyethyl-[(4-methoxyphenyl)methyl]amino]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 7-(3,4-dichlorobenzoyl)-2-[2-hydroxyethyl-[(4-methoxyphenyl)methyl]amino]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 7-(3,4-dichlorobenzoyl)-2-[2-hydroxyethyl-[(4-methoxyphenyl)methyl]amino]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is COc1ccc(CN(CCO)c2nc3c(c(=O)[nH]2)CCN(C(=O)c2ccc(Cl)c(Cl)c2)C3)cc1.
What is the InChIKey of 7-(3,4-dichlorobenzoyl)-2-[2-hydroxyethyl-[(4-methoxyphenyl)methyl]amino]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is SSDMQKNFOVSRLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24Cl2N4O4/c1-34-17-5-2-15(3-6-17)13-30(10-11-31)24-27-21-14-29(9-8-18(21)22(32)28-24)23(33)16-4-7-19(25)20(26)12-16/h2-7,12,31H,8-11,13-14H2,1H3,(H,27,28,32).
What are the key properties of 7-(3,4-dichlorobenzoyl)-2-[2-hydroxyethyl-[(4-methoxyphenyl)methyl]amino]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
7-(3,4-dichlorobenzoyl)-2-[2-hydroxyethyl-[(4-methoxyphenyl)methyl]amino]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 503.39 g/mol, XLogP of 3.28, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,4-dichlorobenzoyl)-2-[2-hydroxyethyl-[(4-methoxyphenyl)methyl]amino]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 155113593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).