N-ethyl-2-(furan-2-yl)-4-methyl-6-methylsulfanyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]pyrimidine-5-carboxamide

C25H29N5O4S — CID 55549710

About N-ethyl-2-(furan-2-yl)-4-methyl-6-methylsulfanyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]pyrimidine-5-carboxamide

N-ethyl-2-(furan-2-yl)-4-methyl-6-methylsulfanyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]pyrimidine-5-carboxamide (PubChem CID 55549710) has the molecular formula C25H29N5O4S and a molecular weight of 495.61 g/mol. Its IUPAC name is N-ethyl-2-(furan-2-yl)-4-methyl-6-methylsulfanyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-ethyl-2-(furan-2-yl)-4-methyl-6-methylsulfanyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]pyrimidine-5-carboxamide
• PubChem CID: 55549710
• Molecular Formula: C25H29N5O4S
• Molecular Weight: 495.61 g/mol
• Exact Mass: 495.19
• IUPAC Name: N-ethyl-2-(furan-2-yl)-4-methyl-6-methylsulfanyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]pyrimidine-5-carboxamide
• SMILES: CCN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C(=O)c1c(C)nc(-c2ccco2)nc1SC
• InChI: InChI=1S/C25H29N5O4S/c1-4-29(16-21(31)27-18-7-9-19(10-8-18)30-11-14-33-15-12-30)25(32)22-17(2)26-23(28-24(22)35-3)20-6-5-13-34-20/h5-10,13H,4,11-12,14-16H2,1-3H3,(H,27,31)
• InChIKey: SHOAWOPBPMFNSB-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 100.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.61
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-(furan-2-yl)-4-methyl-6-methylsulfanyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]pyrimidine-5-carboxamide?

The IUPAC name of N-ethyl-2-(furan-2-yl)-4-methyl-6-methylsulfanyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]pyrimidine-5-carboxamide (CID 55549710) is N-ethyl-2-(furan-2-yl)-4-methyl-6-methylsulfanyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]pyrimidine-5-carboxamide.

What is the SMILES notation for N-ethyl-2-(furan-2-yl)-4-methyl-6-methylsulfanyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]pyrimidine-5-carboxamide?

The canonical SMILES for N-ethyl-2-(furan-2-yl)-4-methyl-6-methylsulfanyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]pyrimidine-5-carboxamide is CCN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C(=O)c1c(C)nc(-c2ccco2)nc1SC.

What is the InChIKey of N-ethyl-2-(furan-2-yl)-4-methyl-6-methylsulfanyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]pyrimidine-5-carboxamide?

The InChIKey is SHOAWOPBPMFNSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O4S/c1-4-29(16-21(31)27-18-7-9-19(10-8-18)30-11-14-33-15-12-30)25(32)22-17(2)26-23(28-24(22)35-3)20-6-5-13-34-20/h5-10,13H,4,11-12,14-16H2,1-3H3,(H,27,31).

What are the key properties of N-ethyl-2-(furan-2-yl)-4-methyl-6-methylsulfanyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]pyrimidine-5-carboxamide?

N-ethyl-2-(furan-2-yl)-4-methyl-6-methylsulfanyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]pyrimidine-5-carboxamide has a molecular weight of 495.61 g/mol, XLogP of 3.70, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-2-(furan-2-yl)-4-methyl-6-methylsulfanyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 55549710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).