N-[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-4-methyl-2-oxo-3H-pyrido[1,2-a]pyrimidine-4-carboxamide

C22H22N4O3S — CID 108810356

IUPACN-[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-4-methyl-2-oxo-3H-pyrido[1,2-a]pyrimidine-4-carboxamide
SMILESCOc1ccc(-c2nc(NC(=O)C3(C)CC(=O)N=C4C=CC=CN43)sc2C)cc1C
InChIInChI=1S/C22H22N4O3S/c1-13-11-15(8-9-16(13)29-4)19-14(2)30-21(24-19)25-20(28)22(3)12-18(27)23-17-7-5-6-10-26(17)22/h5-11H,12H2,1-4H3,(H,24,25,28)
InChIKeyNVTOBKNZKLPUPY-UHFFFAOYSA-N
MW422.51 g/mol
LogP3.85
Rot. Bonds4

About N-[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-4-methyl-2-oxo-3H-pyrido[1,2-a]pyrimidine-4-carboxamide

N-[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-4-methyl-2-oxo-3H-pyrido[1,2-a]pyrimidine-4-carboxamide (PubChem CID 108810356) has the molecular formula C22H22N4O3S and a molecular weight of 422.51 g/mol. Its IUPAC name is N-[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-4-methyl-2-oxo-3H-pyrido[1,2-a]pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-4-methyl-2-oxo-3H-pyrido[1,2-a]pyrimidine-4-carboxamide
PubChem CID108810356
Molecular FormulaC22H22N4O3S
Molecular Weight422.51 g/mol
Exact Mass422.14
IUPAC NameN-[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-4-methyl-2-oxo-3H-pyrido[1,2-a]pyrimidine-4-carboxamide
SMILESCOc1ccc(-c2nc(NC(=O)C3(C)CC(=O)N=C4C=CC=CN43)sc2C)cc1C
InChIInChI=1S/C22H22N4O3S/c1-13-11-15(8-9-16(13)29-4)19-14(2)30-21(24-19)25-20(28)22(3)12-18(27)23-17-7-5-6-10-26(17)22/h5-11H,12H2,1-4H3,(H,24,25,28)
InChIKeyNVTOBKNZKLPUPY-UHFFFAOYSA-N
XLogP3.85
TPSA83.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-4-methyl-2-oxo-3H-pyrido[1,2-a]pyrimidine-4-carboxamide?
The IUPAC name of N-[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-4-methyl-2-oxo-3H-pyrido[1,2-a]pyrimidine-4-carboxamide (CID 108810356) is N-[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-4-methyl-2-oxo-3H-pyrido[1,2-a]pyrimidine-4-carboxamide.
What is the SMILES notation for N-[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-4-methyl-2-oxo-3H-pyrido[1,2-a]pyrimidine-4-carboxamide?
The canonical SMILES for N-[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-4-methyl-2-oxo-3H-pyrido[1,2-a]pyrimidine-4-carboxamide is COc1ccc(-c2nc(NC(=O)C3(C)CC(=O)N=C4C=CC=CN43)sc2C)cc1C.
What is the InChIKey of N-[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-4-methyl-2-oxo-3H-pyrido[1,2-a]pyrimidine-4-carboxamide?
The InChIKey is NVTOBKNZKLPUPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3S/c1-13-11-15(8-9-16(13)29-4)19-14(2)30-21(24-19)25-20(28)22(3)12-18(27)23-17-7-5-6-10-26(17)22/h5-11H,12H2,1-4H3,(H,24,25,28).
What are the key properties of N-[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-4-methyl-2-oxo-3H-pyrido[1,2-a]pyrimidine-4-carboxamide?
N-[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-4-methyl-2-oxo-3H-pyrido[1,2-a]pyrimidine-4-carboxamide has a molecular weight of 422.51 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-methoxy-3-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-4-methyl-2-oxo-3H-pyrido[1,2-a]pyrimidine-4-carboxamide is sourced from PubChem (CID 108810356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).