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

C24H28ClN5O5 — CID 156593254

IUPACN-(4-chloro-2-methoxy-5-methylphenyl)-2-[3-[(3-methoxyphenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydropteridin-1-yl]acetamide
SMILESCOc1cccc(CN2C(=O)C3NCCNC3N(CC(=O)Nc3cc(C)c(Cl)cc3OC)C2=O)c1
InChIInChI=1S/C24H28ClN5O5/c1-14-9-18(19(35-3)11-17(14)25)28-20(31)13-29-22-21(26-7-8-27-22)23(32)30(24(29)33)12-15-5-4-6-16(10-15)34-2/h4-6,9-11,21-22,26-27H,7-8,12-13H2,1-3H3,(H,28,31)
InChIKeyXQBRXHSMCMCLII-UHFFFAOYSA-N
MW501.97 g/mol
LogP1.96
Rot. Bonds7

About 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

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 (PubChem CID 156593254) has the molecular formula C24H28ClN5O5 and a molecular weight of 501.97 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(4-chloro-2-methoxy-5-methylphenyl)-2-[3-[(3-methoxyphenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydropteridin-1-yl]acetamide
PubChem CID156593254
Molecular FormulaC24H28ClN5O5
Molecular Weight501.97 g/mol
Exact Mass501.18
IUPAC NameN-(4-chloro-2-methoxy-5-methylphenyl)-2-[3-[(3-methoxyphenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydropteridin-1-yl]acetamide
SMILESCOc1cccc(CN2C(=O)C3NCCNC3N(CC(=O)Nc3cc(C)c(Cl)cc3OC)C2=O)c1
InChIInChI=1S/C24H28ClN5O5/c1-14-9-18(19(35-3)11-17(14)25)28-20(31)13-29-22-21(26-7-8-27-22)23(32)30(24(29)33)12-15-5-4-6-16(10-15)34-2/h4-6,9-11,21-22,26-27H,7-8,12-13H2,1-3H3,(H,28,31)
InChIKeyXQBRXHSMCMCLII-UHFFFAOYSA-N
XLogP1.96
TPSA112.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.97
LogP ≤ 51.96
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
2-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydropteridin-1-yl]-N-(3,4-dimethoxyphenyl)acetamide
CID 156591571
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
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-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
2-(3-benzyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-1-yl)-N-(3-methoxyphenyl)acetamide
CID 156589849
N-(4-chloro-2-methoxy-5-methylphenyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 33073914
N-(4-chloro-2-methoxy-5-methylphenyl)-2-(3-methoxyanilino)acetamide
CID 109009071
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
N-(4-chloro-2-methoxy-5-methylphenyl)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide
CID 98404869
2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[2,3-d]pyrimidin-1-yl]-N-(2-methoxyphenyl)acetamide
CID 156591048
N-(4-chloro-2-methoxy-5-methylphenyl)-2-[4-(2-phenylethyl)piperazin-1-yl]acetamide
CID 34942346

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cccc(CN2C(=O)C3NCCNC3N(CC(=O)Nc3cc(C)c(Cl)cc3OC)C2=O)c1.
What is the InChIKey of 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?
The InChIKey is XQBRXHSMCMCLII-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN5O5/c1-14-9-18(19(35-3)11-17(14)25)28-20(31)13-29-22-21(26-7-8-27-22)23(32)30(24(29)33)12-15-5-4-6-16(10-15)34-2/h4-6,9-11,21-22,26-27H,7-8,12-13H2,1-3H3,(H,28,31).
What are the key properties of 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?
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 has a molecular weight of 501.97 g/mol, XLogP of 1.96, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 156593254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).