5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7-(2-methylphenyl)-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidine-2,4-dione

C23H33N5O3S — CID 73328969

IUPAC5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7-(2-methylphenyl)-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCc1ccccc1C1NC(SCC(=O)N2CCCCCC2)C2C(=O)N(C)C(=O)N(C)C2N1
InChIInChI=1S/C23H33N5O3S/c1-15-10-6-7-11-16(15)19-24-20-18(22(30)27(3)23(31)26(20)2)21(25-19)32-14-17(29)28-12-8-4-5-9-13-28/h6-7,10-11,18-21,24-25H,4-5,8-9,12-14H2,1-3H3
InChIKeyMQHIAXKYRONSCU-UHFFFAOYSA-N
MW459.62 g/mol
LogP2.11
Rot. Bonds4

About 5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7-(2-methylphenyl)-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidine-2,4-dione

5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7-(2-methylphenyl)-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 73328969) has the molecular formula C23H33N5O3S and a molecular weight of 459.62 g/mol. Its IUPAC name is 5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7-(2-methylphenyl)-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7-(2-methylphenyl)-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidine-2,4-dione
PubChem CID73328969
Molecular FormulaC23H33N5O3S
Molecular Weight459.62 g/mol
Exact Mass459.23
IUPAC Name5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7-(2-methylphenyl)-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCc1ccccc1C1NC(SCC(=O)N2CCCCCC2)C2C(=O)N(C)C(=O)N(C)C2N1
InChIInChI=1S/C23H33N5O3S/c1-15-10-6-7-11-16(15)19-24-20-18(22(30)27(3)23(31)26(20)2)21(25-19)32-14-17(29)28-12-8-4-5-9-13-28/h6-7,10-11,18-21,24-25H,4-5,8-9,12-14H2,1-3H3
InChIKeyMQHIAXKYRONSCU-UHFFFAOYSA-N
XLogP2.11
TPSA84.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.62
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7-(2-methylphenyl)-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7-(2-methylphenyl)-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidine-2,4-dione?
The IUPAC name of 5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7-(2-methylphenyl)-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidine-2,4-dione (CID 73328969) is 5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7-(2-methylphenyl)-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidine-2,4-dione.
What is the SMILES notation for 5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7-(2-methylphenyl)-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidine-2,4-dione?
The canonical SMILES for 5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7-(2-methylphenyl)-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidine-2,4-dione is Cc1ccccc1C1NC(SCC(=O)N2CCCCCC2)C2C(=O)N(C)C(=O)N(C)C2N1.
What is the InChIKey of 5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7-(2-methylphenyl)-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidine-2,4-dione?
The InChIKey is MQHIAXKYRONSCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O3S/c1-15-10-6-7-11-16(15)19-24-20-18(22(30)27(3)23(31)26(20)2)21(25-19)32-14-17(29)28-12-8-4-5-9-13-28/h6-7,10-11,18-21,24-25H,4-5,8-9,12-14H2,1-3H3.
What are the key properties of 5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7-(2-methylphenyl)-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidine-2,4-dione?
5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7-(2-methylphenyl)-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 459.62 g/mol, XLogP of 2.11, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7-(2-methylphenyl)-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 73328969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).