2,2-dimethyl-1-[(5S,7R)-5-(4-methylphenyl)-7-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]propan-1-one

C23H26N4O — CID 7369340

IUPAC2,2-dimethyl-1-[(5S,7R)-5-(4-methylphenyl)-7-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]propan-1-one
SMILESCc1ccc([C@@H]2C[C@H](c3ccccc3)n3ncnc3N2C(=O)C(C)(C)C)cc1
InChIInChI=1S/C23H26N4O/c1-16-10-12-18(13-11-16)19-14-20(17-8-6-5-7-9-17)27-22(24-15-25-27)26(19)21(28)23(2,3)4/h5-13,15,19-20H,14H2,1-4H3/t19-,20+/m0/s1
InChIKeyVQSKEVGFVMICGS-VQTJNVASSA-N
MW374.49 g/mol
LogP4.70
Rot. Bonds2

About 2,2-dimethyl-1-[(5S,7R)-5-(4-methylphenyl)-7-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]propan-1-one

2,2-dimethyl-1-[(5S,7R)-5-(4-methylphenyl)-7-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]propan-1-one (PubChem CID 7369340) has the molecular formula C23H26N4O and a molecular weight of 374.49 g/mol. Its IUPAC name is 2,2-dimethyl-1-[(5S,7R)-5-(4-methylphenyl)-7-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]propan-1-one.

Molecular Properties

Compound Name2,2-dimethyl-1-[(5S,7R)-5-(4-methylphenyl)-7-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]propan-1-one
PubChem CID7369340
Molecular FormulaC23H26N4O
Molecular Weight374.49 g/mol
Exact Mass374.21
IUPAC Name2,2-dimethyl-1-[(5S,7R)-5-(4-methylphenyl)-7-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]propan-1-one
SMILESCc1ccc([C@@H]2C[C@H](c3ccccc3)n3ncnc3N2C(=O)C(C)(C)C)cc1
InChIInChI=1S/C23H26N4O/c1-16-10-12-18(13-11-16)19-14-20(17-8-6-5-7-9-17)27-22(24-15-25-27)26(19)21(28)23(2,3)4/h5-13,15,19-20H,14H2,1-4H3/t19-,20+/m0/s1
InChIKeyVQSKEVGFVMICGS-VQTJNVASSA-N
XLogP4.70
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2,2-dimethyl-1-[(5S,7R)-5-(4-methylphenyl)-7-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]propan-1-one with MolForge

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Related Compounds

1-[7-(4-chlorophenyl)-5-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-2,2-dimethylpropan-1-one
CID 6501206
1-[5-(4-chlorophenyl)-7-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-2,2-dimethylpropan-1-one
CID 45136763
1-[(5S,7R)-5-(4-methylphenyl)-7-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]ethanone
CID 7369308
2-methyl-1-[(5R,7S)-7-(4-methylphenyl)-5-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]propan-1-one
CID 7370228
3-methyl-1-[(5R,7R)-5-(4-methylphenyl)-7-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]butan-1-one
CID 7369333
1-[(5S,7S)-5-(4-methylphenyl)-7-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]pentan-1-one
CID 7369326
[(5S,7R)-5-(4-methoxyphenyl)-7-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-(4-methylphenyl)methanone
CID 41339842
1-[(5R,7R)-5,7-bis(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]butan-1-one
CID 7370271
1-[7-(4-methoxyphenyl)-5-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]ethanone
CID 6501219
1-[(5S,7S)-7-(2-methoxyphenyl)-5-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]ethanone
CID 7370654
1-[(5R,7S)-7-(4-chlorophenyl)-5-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-2-methylpropan-1-one
CID 7370374
[(5R,7R)-7-(4-chlorophenyl)-5-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-cyclopropylmethanone
CID 7370409

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-[(5S,7R)-5-(4-methylphenyl)-7-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]propan-1-one?
The IUPAC name of 2,2-dimethyl-1-[(5S,7R)-5-(4-methylphenyl)-7-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]propan-1-one (CID 7369340) is 2,2-dimethyl-1-[(5S,7R)-5-(4-methylphenyl)-7-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]propan-1-one.
What is the SMILES notation for 2,2-dimethyl-1-[(5S,7R)-5-(4-methylphenyl)-7-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]propan-1-one?
The canonical SMILES for 2,2-dimethyl-1-[(5S,7R)-5-(4-methylphenyl)-7-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]propan-1-one is Cc1ccc([C@@H]2C[C@H](c3ccccc3)n3ncnc3N2C(=O)C(C)(C)C)cc1.
What is the InChIKey of 2,2-dimethyl-1-[(5S,7R)-5-(4-methylphenyl)-7-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]propan-1-one?
The InChIKey is VQSKEVGFVMICGS-VQTJNVASSA-N. The full InChI is InChI=1S/C23H26N4O/c1-16-10-12-18(13-11-16)19-14-20(17-8-6-5-7-9-17)27-22(24-15-25-27)26(19)21(28)23(2,3)4/h5-13,15,19-20H,14H2,1-4H3/t19-,20+/m0/s1.
What are the key properties of 2,2-dimethyl-1-[(5S,7R)-5-(4-methylphenyl)-7-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]propan-1-one?
2,2-dimethyl-1-[(5S,7R)-5-(4-methylphenyl)-7-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]propan-1-one has a molecular weight of 374.49 g/mol, XLogP of 4.70, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-[(5S,7R)-5-(4-methylphenyl)-7-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]propan-1-one is sourced from PubChem (CID 7369340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).