4-(3-anilino-2-methylsulfanylimidazol-4-yl)-6-methyl-2-oxo-N-pyridin-3-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide

C21H21N7O2S — CID 71494919

IUPAC4-(3-anilino-2-methylsulfanylimidazol-4-yl)-6-methyl-2-oxo-N-pyridin-3-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCSc1ncc(C2NC(=O)NC(C)=C2C(=O)Nc2cccnc2)n1Nc1ccccc1
InChIInChI=1S/C21H21N7O2S/c1-13-17(19(29)25-15-9-6-10-22-11-15)18(26-20(30)24-13)16-12-23-21(31-2)28(16)27-14-7-4-3-5-8-14/h3-12,18,27H,1-2H3,(H,25,29)(H2,24,26,30)
InChIKeyQGDKBTRZPDDIEZ-UHFFFAOYSA-N
MW435.51 g/mol
LogP3.14
Rot. Bonds6

About 4-(3-anilino-2-methylsulfanylimidazol-4-yl)-6-methyl-2-oxo-N-pyridin-3-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide

4-(3-anilino-2-methylsulfanylimidazol-4-yl)-6-methyl-2-oxo-N-pyridin-3-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide (PubChem CID 71494919) has the molecular formula C21H21N7O2S and a molecular weight of 435.51 g/mol. Its IUPAC name is 4-(3-anilino-2-methylsulfanylimidazol-4-yl)-6-methyl-2-oxo-N-pyridin-3-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-(3-anilino-2-methylsulfanylimidazol-4-yl)-6-methyl-2-oxo-N-pyridin-3-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide
PubChem CID71494919
Molecular FormulaC21H21N7O2S
Molecular Weight435.51 g/mol
Exact Mass435.15
IUPAC Name4-(3-anilino-2-methylsulfanylimidazol-4-yl)-6-methyl-2-oxo-N-pyridin-3-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCSc1ncc(C2NC(=O)NC(C)=C2C(=O)Nc2cccnc2)n1Nc1ccccc1
InChIInChI=1S/C21H21N7O2S/c1-13-17(19(29)25-15-9-6-10-22-11-15)18(26-20(30)24-13)16-12-23-21(31-2)28(16)27-14-7-4-3-5-8-14/h3-12,18,27H,1-2H3,(H,25,29)(H2,24,26,30)
InChIKeyQGDKBTRZPDDIEZ-UHFFFAOYSA-N
XLogP3.14
TPSA112.97 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 53.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(3-anilino-2-methylsulfanylimidazol-4-yl)-6-methyl-2-oxo-N-pyridin-3-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The IUPAC name of 4-(3-anilino-2-methylsulfanylimidazol-4-yl)-6-methyl-2-oxo-N-pyridin-3-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide (CID 71494919) is 4-(3-anilino-2-methylsulfanylimidazol-4-yl)-6-methyl-2-oxo-N-pyridin-3-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for 4-(3-anilino-2-methylsulfanylimidazol-4-yl)-6-methyl-2-oxo-N-pyridin-3-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The canonical SMILES for 4-(3-anilino-2-methylsulfanylimidazol-4-yl)-6-methyl-2-oxo-N-pyridin-3-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide is CSc1ncc(C2NC(=O)NC(C)=C2C(=O)Nc2cccnc2)n1Nc1ccccc1.
What is the InChIKey of 4-(3-anilino-2-methylsulfanylimidazol-4-yl)-6-methyl-2-oxo-N-pyridin-3-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The InChIKey is QGDKBTRZPDDIEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N7O2S/c1-13-17(19(29)25-15-9-6-10-22-11-15)18(26-20(30)24-13)16-12-23-21(31-2)28(16)27-14-7-4-3-5-8-14/h3-12,18,27H,1-2H3,(H,25,29)(H2,24,26,30).
What are the key properties of 4-(3-anilino-2-methylsulfanylimidazol-4-yl)-6-methyl-2-oxo-N-pyridin-3-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide?
4-(3-anilino-2-methylsulfanylimidazol-4-yl)-6-methyl-2-oxo-N-pyridin-3-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide has a molecular weight of 435.51 g/mol, XLogP of 3.14, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-anilino-2-methylsulfanylimidazol-4-yl)-6-methyl-2-oxo-N-pyridin-3-yl-3,4-dihydro-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 71494919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).