2-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydropteridin-1-yl]-N-(3,4-dimethoxyphenyl)acetamide

C23H26ClN5O5 — CID 156591571

IUPAC2-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydropteridin-1-yl]-N-(3,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CN2C(=O)N(Cc3ccc(Cl)cc3)C(=O)C3NCCNC32)cc1OC
InChIInChI=1S/C23H26ClN5O5/c1-33-17-8-7-16(11-18(17)34-2)27-19(30)13-28-21-20(25-9-10-26-21)22(31)29(23(28)32)12-14-3-5-15(24)6-4-14/h3-8,11,20-21,25-26H,9-10,12-13H2,1-2H3,(H,27,30)
InChIKeyKLUPRKWERDECCF-UHFFFAOYSA-N
MW487.94 g/mol
LogP1.65
Rot. Bonds7

About 2-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydropteridin-1-yl]-N-(3,4-dimethoxyphenyl)acetamide

2-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydropteridin-1-yl]-N-(3,4-dimethoxyphenyl)acetamide (PubChem CID 156591571) has the molecular formula C23H26ClN5O5 and a molecular weight of 487.94 g/mol. Its IUPAC name is 2-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydropteridin-1-yl]-N-(3,4-dimethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydropteridin-1-yl]-N-(3,4-dimethoxyphenyl)acetamide
PubChem CID156591571
Molecular FormulaC23H26ClN5O5
Molecular Weight487.94 g/mol
Exact Mass487.16
IUPAC Name2-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydropteridin-1-yl]-N-(3,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CN2C(=O)N(Cc3ccc(Cl)cc3)C(=O)C3NCCNC32)cc1OC
InChIInChI=1S/C23H26ClN5O5/c1-33-17-8-7-16(11-18(17)34-2)27-19(30)13-28-21-20(25-9-10-26-21)22(31)29(23(28)32)12-14-3-5-15(24)6-4-14/h3-8,11,20-21,25-26H,9-10,12-13H2,1-2H3,(H,27,30)
InChIKeyKLUPRKWERDECCF-UHFFFAOYSA-N
XLogP1.65
TPSA112.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.94
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydropteridin-1-yl]-N-(2-methoxy-5-methylphenyl)acetamide
CID 156593222
N-(4-chloro-2-methoxy-5-methylphenyl)-2-[3-[(3-methoxyphenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydropteridin-1-yl]acetamide
CID 156593254
N-(4-chlorophenyl)-2-[2,4-dioxo-3-(pyridin-4-ylmethyl)-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidin-1-yl]acetamide
CID 73340438
N-(3-acetamidophenyl)-2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidin-1-yl]acetamide
CID 73451765
methyl 4-[[2-[3-[(4-methylphenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidin-1-yl]acetyl]amino]benzoate
CID 156590093
2-(3-benzyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidin-1-yl)-N-(3-methoxyphenyl)acetamide
CID 156593243
ethyl 4-[[2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidin-1-yl]acetyl]amino]benzoate
CID 156589793
3-(4-chlorophenyl)-N-(3,4-dimethoxyphenyl)propanamide
CID 19220838
2-(3-benzyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidin-1-yl)-N-(2-methoxyphenyl)acetamide
CID 156591589
N-(3,4-dimethoxyphenyl)-2-(2,5-dioxoimidazolidin-1-yl)acetamide
CID 110686783
N-[2-(4-chlorophenyl)ethyl]-4-[[1-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]methyl]benzamide
CID 75185525
N-(3-chloro-4-methylphenyl)-2-[2,4-dioxo-3-(pyridin-3-ylmethyl)-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidin-1-yl]acetamide
CID 73340327

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydropteridin-1-yl]-N-(3,4-dimethoxyphenyl)acetamide?
The IUPAC name of 2-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydropteridin-1-yl]-N-(3,4-dimethoxyphenyl)acetamide (CID 156591571) is 2-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydropteridin-1-yl]-N-(3,4-dimethoxyphenyl)acetamide.
What is the SMILES notation for 2-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydropteridin-1-yl]-N-(3,4-dimethoxyphenyl)acetamide?
The canonical SMILES for 2-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydropteridin-1-yl]-N-(3,4-dimethoxyphenyl)acetamide is COc1ccc(NC(=O)CN2C(=O)N(Cc3ccc(Cl)cc3)C(=O)C3NCCNC32)cc1OC.
What is the InChIKey of 2-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydropteridin-1-yl]-N-(3,4-dimethoxyphenyl)acetamide?
The InChIKey is KLUPRKWERDECCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN5O5/c1-33-17-8-7-16(11-18(17)34-2)27-19(30)13-28-21-20(25-9-10-26-21)22(31)29(23(28)32)12-14-3-5-15(24)6-4-14/h3-8,11,20-21,25-26H,9-10,12-13H2,1-2H3,(H,27,30).
What are the key properties of 2-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydropteridin-1-yl]-N-(3,4-dimethoxyphenyl)acetamide?
2-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydropteridin-1-yl]-N-(3,4-dimethoxyphenyl)acetamide has a molecular weight of 487.94 g/mol, XLogP of 1.65, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydropteridin-1-yl]-N-(3,4-dimethoxyphenyl)acetamide is sourced from PubChem (CID 156591571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).