N-(3,4-dimethoxyphenyl)-2-methylsulfanyl-4-morpholin-4-ylpyrimidine-5-carboxamide

C18H22N4O4S — CID 142592649

IUPACN-(3,4-dimethoxyphenyl)-2-methylsulfanyl-4-morpholin-4-ylpyrimidine-5-carboxamide
SMILESCOc1ccc(NC(=O)c2cnc(SC)nc2N2CCOCC2)cc1OC
InChIInChI=1S/C18H22N4O4S/c1-24-14-5-4-12(10-15(14)25-2)20-17(23)13-11-19-18(27-3)21-16(13)22-6-8-26-9-7-22/h4-5,10-11H,6-9H2,1-3H3,(H,20,23)
InChIKeyURIRVYFWHKYUDQ-UHFFFAOYSA-N
MW390.47 g/mol
LogP2.30
Rot. Bonds6

About N-(3,4-dimethoxyphenyl)-2-methylsulfanyl-4-morpholin-4-ylpyrimidine-5-carboxamide

N-(3,4-dimethoxyphenyl)-2-methylsulfanyl-4-morpholin-4-ylpyrimidine-5-carboxamide (PubChem CID 142592649) has the molecular formula C18H22N4O4S and a molecular weight of 390.47 g/mol. Its IUPAC name is N-(3,4-dimethoxyphenyl)-2-methylsulfanyl-4-morpholin-4-ylpyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(3,4-dimethoxyphenyl)-2-methylsulfanyl-4-morpholin-4-ylpyrimidine-5-carboxamide
PubChem CID142592649
Molecular FormulaC18H22N4O4S
Molecular Weight390.47 g/mol
Exact Mass390.14
IUPAC NameN-(3,4-dimethoxyphenyl)-2-methylsulfanyl-4-morpholin-4-ylpyrimidine-5-carboxamide
SMILESCOc1ccc(NC(=O)c2cnc(SC)nc2N2CCOCC2)cc1OC
InChIInChI=1S/C18H22N4O4S/c1-24-14-5-4-12(10-15(14)25-2)20-17(23)13-11-19-18(27-3)21-16(13)22-6-8-26-9-7-22/h4-5,10-11H,6-9H2,1-3H3,(H,20,23)
InChIKeyURIRVYFWHKYUDQ-UHFFFAOYSA-N
XLogP2.30
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N~6~-(3,4-Dimethoxyphenyl)-2-(Morpholin-4-Yl)-4,5'-Bipyrimidine-2',6-Diamine
CID 59507470
C2 Pyrido[2,3-d]pyrimidin-7-one deriv. 27
CID 5330213
C2 Pyrido[2,3-d]pyrimidin-7-one deriv. 28
CID 5330214
N-[3-[[5-fluoro-2-[4-methoxy-3-(3-morpholin-4-ylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 145989547
N-[3-[[5-chloro-2-[4-methoxy-3-(3-morpholin-4-ylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 145989705
2-Methylsulfanyl-pyrimidine-5-carboxylic acid (4-methoxy-phenyl)-amide
CID 6489028
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyrimidin-2-ylsulfanylpropanamide
CID 16301378
4-(4-(2-aminopyridin-4-yloxy)-3-fluorophenylamino)-N-(2,4-difluorophenyl)-2-(methylthio)pyrimidine-5-carboxamide
CID 16221868
4-Anilino-2-(3,4-dimethoxyanilino)pyrimidine-5-carboxamide
CID 66576633
2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]-N-(3-methoxyphenyl)pyrimidine-5-carboxamide
CID 72793335
N-(3,4-dimethoxyphenyl)-4-morpholin-4-yl-2-(trifluoromethyl)pyrimidine-5-carboxamide
CID 142592633
N-(3,4-dimethoxyphenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylsulfanylpyrimidine-5-carboxamide
CID 142592644

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethoxyphenyl)-2-methylsulfanyl-4-morpholin-4-ylpyrimidine-5-carboxamide?
The IUPAC name of N-(3,4-dimethoxyphenyl)-2-methylsulfanyl-4-morpholin-4-ylpyrimidine-5-carboxamide (CID 142592649) is N-(3,4-dimethoxyphenyl)-2-methylsulfanyl-4-morpholin-4-ylpyrimidine-5-carboxamide.
What is the SMILES notation for N-(3,4-dimethoxyphenyl)-2-methylsulfanyl-4-morpholin-4-ylpyrimidine-5-carboxamide?
The canonical SMILES for N-(3,4-dimethoxyphenyl)-2-methylsulfanyl-4-morpholin-4-ylpyrimidine-5-carboxamide is COc1ccc(NC(=O)c2cnc(SC)nc2N2CCOCC2)cc1OC.
What is the InChIKey of N-(3,4-dimethoxyphenyl)-2-methylsulfanyl-4-morpholin-4-ylpyrimidine-5-carboxamide?
The InChIKey is URIRVYFWHKYUDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O4S/c1-24-14-5-4-12(10-15(14)25-2)20-17(23)13-11-19-18(27-3)21-16(13)22-6-8-26-9-7-22/h4-5,10-11H,6-9H2,1-3H3,(H,20,23).
What are the key properties of N-(3,4-dimethoxyphenyl)-2-methylsulfanyl-4-morpholin-4-ylpyrimidine-5-carboxamide?
N-(3,4-dimethoxyphenyl)-2-methylsulfanyl-4-morpholin-4-ylpyrimidine-5-carboxamide has a molecular weight of 390.47 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethoxyphenyl)-2-methylsulfanyl-4-morpholin-4-ylpyrimidine-5-carboxamide is sourced from PubChem (CID 142592649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).