N-(4-ethylphenyl)-2-[[7-(3-methoxyphenyl)-1,3-dimethyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide

C25H31N5O4S — CID 73451036

IUPACN-(4-ethylphenyl)-2-[[7-(3-methoxyphenyl)-1,3-dimethyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide
SMILESCCc1ccc(NC(=O)CSC2NC(c3cccc(OC)c3)NC3C2C(=O)N(C)C(=O)N3C)cc1
InChIInChI=1S/C25H31N5O4S/c1-5-15-9-11-17(12-10-15)26-19(31)14-35-23-20-22(29(2)25(33)30(3)24(20)32)27-21(28-23)16-7-6-8-18(13-16)34-4/h6-13,20-23,27-28H,5,14H2,1-4H3,(H,26,31)
InChIKeyCMVIGPFCPLGHHV-UHFFFAOYSA-N
MW497.62 g/mol
LogP2.61
Rot. Bonds7

About N-(4-ethylphenyl)-2-[[7-(3-methoxyphenyl)-1,3-dimethyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide

N-(4-ethylphenyl)-2-[[7-(3-methoxyphenyl)-1,3-dimethyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide (PubChem CID 73451036) has the molecular formula C25H31N5O4S and a molecular weight of 497.62 g/mol. Its IUPAC name is N-(4-ethylphenyl)-2-[[7-(3-methoxyphenyl)-1,3-dimethyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-ethylphenyl)-2-[[7-(3-methoxyphenyl)-1,3-dimethyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide
PubChem CID73451036
Molecular FormulaC25H31N5O4S
Molecular Weight497.62 g/mol
Exact Mass497.21
IUPAC NameN-(4-ethylphenyl)-2-[[7-(3-methoxyphenyl)-1,3-dimethyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide
SMILESCCc1ccc(NC(=O)CSC2NC(c3cccc(OC)c3)NC3C2C(=O)N(C)C(=O)N3C)cc1
InChIInChI=1S/C25H31N5O4S/c1-5-15-9-11-17(12-10-15)26-19(31)14-35-23-20-22(29(2)25(33)30(3)24(20)32)27-21(28-23)16-7-6-8-18(13-16)34-4/h6-13,20-23,27-28H,5,14H2,1-4H3,(H,26,31)
InChIKeyCMVIGPFCPLGHHV-UHFFFAOYSA-N
XLogP2.61
TPSA103.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.62
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-(4-ethylphenyl)-2-[[7-(3-methoxyphenyl)-1,3-dimethyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(4-ethylphenyl)-2-[[7-(3-methoxyphenyl)-1,3-dimethyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-ethylphenyl)-2-[[7-(3-methoxyphenyl)-1,3-dimethyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide (CID 73451036) is N-(4-ethylphenyl)-2-[[7-(3-methoxyphenyl)-1,3-dimethyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-ethylphenyl)-2-[[7-(3-methoxyphenyl)-1,3-dimethyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-ethylphenyl)-2-[[7-(3-methoxyphenyl)-1,3-dimethyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide is CCc1ccc(NC(=O)CSC2NC(c3cccc(OC)c3)NC3C2C(=O)N(C)C(=O)N3C)cc1.
What is the InChIKey of N-(4-ethylphenyl)-2-[[7-(3-methoxyphenyl)-1,3-dimethyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide?
The InChIKey is CMVIGPFCPLGHHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O4S/c1-5-15-9-11-17(12-10-15)26-19(31)14-35-23-20-22(29(2)25(33)30(3)24(20)32)27-21(28-23)16-7-6-8-18(13-16)34-4/h6-13,20-23,27-28H,5,14H2,1-4H3,(H,26,31).
What are the key properties of N-(4-ethylphenyl)-2-[[7-(3-methoxyphenyl)-1,3-dimethyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide?
N-(4-ethylphenyl)-2-[[7-(3-methoxyphenyl)-1,3-dimethyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide has a molecular weight of 497.62 g/mol, XLogP of 2.61, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethylphenyl)-2-[[7-(3-methoxyphenyl)-1,3-dimethyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide is sourced from PubChem (CID 73451036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).