4-methyl-6-methylsulfanyl-2-propan-2-yl-N-[3-(thiophene-2-carbonylamino)phenyl]pyrimidine-5-carboxamide

C21H22N4O2S2 — CID 78847776

IUPAC4-methyl-6-methylsulfanyl-2-propan-2-yl-N-[3-(thiophene-2-carbonylamino)phenyl]pyrimidine-5-carboxamide
SMILESCSc1nc(C(C)C)nc(C)c1C(=O)Nc1cccc(NC(=O)c2cccs2)c1
InChIInChI=1S/C21H22N4O2S2/c1-12(2)18-22-13(3)17(21(25-18)28-4)20(27)24-15-8-5-7-14(11-15)23-19(26)16-9-6-10-29-16/h5-12H,1-4H3,(H,23,26)(H,24,27)
InChIKeyDNOGPBRQQMHXAN-UHFFFAOYSA-N
MW426.57 g/mol
LogP5.20
Rot. Bonds6

About 4-methyl-6-methylsulfanyl-2-propan-2-yl-N-[3-(thiophene-2-carbonylamino)phenyl]pyrimidine-5-carboxamide

4-methyl-6-methylsulfanyl-2-propan-2-yl-N-[3-(thiophene-2-carbonylamino)phenyl]pyrimidine-5-carboxamide (PubChem CID 78847776) has the molecular formula C21H22N4O2S2 and a molecular weight of 426.57 g/mol. Its IUPAC name is 4-methyl-6-methylsulfanyl-2-propan-2-yl-N-[3-(thiophene-2-carbonylamino)phenyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-methyl-6-methylsulfanyl-2-propan-2-yl-N-[3-(thiophene-2-carbonylamino)phenyl]pyrimidine-5-carboxamide
PubChem CID78847776
Molecular FormulaC21H22N4O2S2
Molecular Weight426.57 g/mol
Exact Mass426.12
IUPAC Name4-methyl-6-methylsulfanyl-2-propan-2-yl-N-[3-(thiophene-2-carbonylamino)phenyl]pyrimidine-5-carboxamide
SMILESCSc1nc(C(C)C)nc(C)c1C(=O)Nc1cccc(NC(=O)c2cccs2)c1
InChIInChI=1S/C21H22N4O2S2/c1-12(2)18-22-13(3)17(21(25-18)28-4)20(27)24-15-8-5-7-14(11-15)23-19(26)16-9-6-10-29-16/h5-12H,1-4H3,(H,23,26)(H,24,27)
InChIKeyDNOGPBRQQMHXAN-UHFFFAOYSA-N
XLogP5.20
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.57
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-chloro-4-fluorophenyl)-4-methyl-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide
CID 39982746
N-[3-[[(2S)-2-methylbutanoyl]amino]phenyl]thiophene-2-carboxamide
CID 7268815
4-methyl-6-methylsulfanyl-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]-2-propan-2-ylpyrimidine-5-carboxamide
CID 78885562
N-(2,3-dimethylquinoxalin-6-yl)thiophene-2-carboxamide
CID 110723801
4,5-dimethyl-N-[3-(thiophene-2-carbonylamino)phenyl]thiophene-2-carboxamide
CID 86917121
5-chloro-3-methyl-1-phenyl-N-[3-(thiophene-2-carbonylamino)phenyl]pyrazole-4-carboxamide
CID 46603289
N-[3-(naphthalene-2-carbonylamino)phenyl]thiophene-2-carboxamide
CID 1334806
N-[3-(2-methylpropanoylcarbamothioylamino)phenyl]thiophene-2-carboxamide
CID 17099700
6-chloro-2-methyl-N-[3-(thiophene-2-carbonylamino)phenyl]quinoline-3-carboxamide
CID 46513513
N-[3-[2-oxo-1-phenyl-2-(4-propan-2-ylanilino)ethyl]sulfanylphenyl]thiophene-2-carboxamide
CID 18906360
N-[3-[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]thiophene-2-carboxamide
CID 19298748
N-[2-(3-acetamidoanilino)-2-oxoethyl]thiophene-2-carboxamide
CID 17476352

Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-methylsulfanyl-2-propan-2-yl-N-[3-(thiophene-2-carbonylamino)phenyl]pyrimidine-5-carboxamide?
The IUPAC name of 4-methyl-6-methylsulfanyl-2-propan-2-yl-N-[3-(thiophene-2-carbonylamino)phenyl]pyrimidine-5-carboxamide (CID 78847776) is 4-methyl-6-methylsulfanyl-2-propan-2-yl-N-[3-(thiophene-2-carbonylamino)phenyl]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-methyl-6-methylsulfanyl-2-propan-2-yl-N-[3-(thiophene-2-carbonylamino)phenyl]pyrimidine-5-carboxamide?
The canonical SMILES for 4-methyl-6-methylsulfanyl-2-propan-2-yl-N-[3-(thiophene-2-carbonylamino)phenyl]pyrimidine-5-carboxamide is CSc1nc(C(C)C)nc(C)c1C(=O)Nc1cccc(NC(=O)c2cccs2)c1.
What is the InChIKey of 4-methyl-6-methylsulfanyl-2-propan-2-yl-N-[3-(thiophene-2-carbonylamino)phenyl]pyrimidine-5-carboxamide?
The InChIKey is DNOGPBRQQMHXAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2S2/c1-12(2)18-22-13(3)17(21(25-18)28-4)20(27)24-15-8-5-7-14(11-15)23-19(26)16-9-6-10-29-16/h5-12H,1-4H3,(H,23,26)(H,24,27).
What are the key properties of 4-methyl-6-methylsulfanyl-2-propan-2-yl-N-[3-(thiophene-2-carbonylamino)phenyl]pyrimidine-5-carboxamide?
4-methyl-6-methylsulfanyl-2-propan-2-yl-N-[3-(thiophene-2-carbonylamino)phenyl]pyrimidine-5-carboxamide has a molecular weight of 426.57 g/mol, XLogP of 5.20, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-methylsulfanyl-2-propan-2-yl-N-[3-(thiophene-2-carbonylamino)phenyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 78847776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).