(4-benzylpiperazin-1-yl)-[(7S)-5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methanone

C24H26N6O — CID 137155426

IUPAC(4-benzylpiperazin-1-yl)-[(7S)-5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methanone
SMILESCC1=C(C(=O)N2CCN(Cc3ccccc3)CC2)[C@H](c2ccccc2)n2ncnc2N1
InChIInChI=1S/C24H26N6O/c1-18-21(22(20-10-6-3-7-11-20)30-24(27-18)25-17-26-30)23(31)29-14-12-28(13-15-29)16-19-8-4-2-5-9-19/h2-11,17,22H,12-16H2,1H3,(H,25,26,27)/t22-/m0/s1
InChIKeyDEXXFFFRZIRAHZ-QFIPXVFZSA-N
MW414.51 g/mol
LogP2.91
Rot. Bonds4

About (4-benzylpiperazin-1-yl)-[(7S)-5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methanone

(4-benzylpiperazin-1-yl)-[(7S)-5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methanone (PubChem CID 137155426) has the molecular formula C24H26N6O and a molecular weight of 414.51 g/mol. Its IUPAC name is (4-benzylpiperazin-1-yl)-[(7S)-5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methanone.

Molecular Properties

Compound Name(4-benzylpiperazin-1-yl)-[(7S)-5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methanone
PubChem CID137155426
Molecular FormulaC24H26N6O
Molecular Weight414.51 g/mol
Exact Mass414.22
IUPAC Name(4-benzylpiperazin-1-yl)-[(7S)-5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methanone
SMILESCC1=C(C(=O)N2CCN(Cc3ccccc3)CC2)[C@H](c2ccccc2)n2ncnc2N1
InChIInChI=1S/C24H26N6O/c1-18-21(22(20-10-6-3-7-11-20)30-24(27-18)25-17-26-30)23(31)29-14-12-28(13-15-29)16-19-8-4-2-5-9-19/h2-11,17,22H,12-16H2,1H3,(H,25,26,27)/t22-/m0/s1
InChIKeyDEXXFFFRZIRAHZ-QFIPXVFZSA-N
XLogP2.91
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(4-methylpiperazin-1-yl)-[(7S)-5-methyl-7-pyridin-4-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methanone
CID 136699862
[7-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-(4-phenylpiperazin-1-yl)methanone
CID 4973092
[(7R)-5-methyl-7-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-piperidin-1-ylmethanone
CID 135880701
(4-benzylpiperazin-1-yl)-[2-methyl-4-(4-propan-2-ylphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]methanone
CID 18884632
benzyl 7-(4-hydroxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 2790854
[(7R)-7-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-piperidin-1-ylmethanone
CID 136902277
7-(4-chlorophenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 4068110
benzyl 7-[4-[(4-chlorophenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135825653
N-(2-ethoxyphenyl)-5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 5223245
4-[(7S)-6-methoxycarbonyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoic acid
CID 725556
methyl (7R)-7-(3-methoxy-4-phenylmethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 1187717
(7R)-N-(4-chloro-2,5-dimethoxyphenyl)-5-methyl-7-(4-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136800038

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperazin-1-yl)-[(7S)-5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methanone?
The IUPAC name of (4-benzylpiperazin-1-yl)-[(7S)-5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methanone (CID 137155426) is (4-benzylpiperazin-1-yl)-[(7S)-5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methanone.
What is the SMILES notation for (4-benzylpiperazin-1-yl)-[(7S)-5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methanone?
The canonical SMILES for (4-benzylpiperazin-1-yl)-[(7S)-5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methanone is CC1=C(C(=O)N2CCN(Cc3ccccc3)CC2)[C@H](c2ccccc2)n2ncnc2N1.
What is the InChIKey of (4-benzylpiperazin-1-yl)-[(7S)-5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methanone?
The InChIKey is DEXXFFFRZIRAHZ-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H26N6O/c1-18-21(22(20-10-6-3-7-11-20)30-24(27-18)25-17-26-30)23(31)29-14-12-28(13-15-29)16-19-8-4-2-5-9-19/h2-11,17,22H,12-16H2,1H3,(H,25,26,27)/t22-/m0/s1.
What are the key properties of (4-benzylpiperazin-1-yl)-[(7S)-5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methanone?
(4-benzylpiperazin-1-yl)-[(7S)-5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methanone has a molecular weight of 414.51 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperazin-1-yl)-[(7S)-5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methanone is sourced from PubChem (CID 137155426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).