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

C25H29N5O4S — CID 55549710

IUPACN-ethyl-2-(furan-2-yl)-4-methyl-6-methylsulfanyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]pyrimidine-5-carboxamide
SMILESCCN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C(=O)c1c(C)nc(-c2ccco2)nc1SC
InChIInChI=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)
InChIKeySHOAWOPBPMFNSB-UHFFFAOYSA-N
MW495.61 g/mol
LogP3.70
Rot. Bonds8

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 NameN-ethyl-2-(furan-2-yl)-4-methyl-6-methylsulfanyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]pyrimidine-5-carboxamide
PubChem CID55549710
Molecular FormulaC25H29N5O4S
Molecular Weight495.61 g/mol
Exact Mass495.19
IUPAC NameN-ethyl-2-(furan-2-yl)-4-methyl-6-methylsulfanyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]pyrimidine-5-carboxamide
SMILESCCN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C(=O)c1c(C)nc(-c2ccco2)nc1SC
InChIInChI=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)
InChIKeySHOAWOPBPMFNSB-UHFFFAOYSA-N
XLogP3.70
TPSA100.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.61
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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).