[(7R)-2,5-dimethyl-7-(4-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-morpholin-4-ylmethanone

C25H27N5O3 — CID 136792427

IUPAC[(7R)-2,5-dimethyl-7-(4-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-morpholin-4-ylmethanone
SMILESCC1=C(C(=O)N2CCOCC2)[C@@H](c2ccc(OCc3ccccc3)cc2)n2nc(C)nc2N1
InChIInChI=1S/C25H27N5O3/c1-17-22(24(31)29-12-14-32-15-13-29)23(30-25(26-17)27-18(2)28-30)20-8-10-21(11-9-20)33-16-19-6-4-3-5-7-19/h3-11,23H,12-16H2,1-2H3,(H,26,27,28)/t23-/m1/s1
InChIKeyZHXWVMWDJDYFBB-HSZRJFAPSA-N
MW445.52 g/mol
LogP3.31
Rot. Bonds5

About [(7R)-2,5-dimethyl-7-(4-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-morpholin-4-ylmethanone

[(7R)-2,5-dimethyl-7-(4-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-morpholin-4-ylmethanone (PubChem CID 136792427) has the molecular formula C25H27N5O3 and a molecular weight of 445.52 g/mol. Its IUPAC name is [(7R)-2,5-dimethyl-7-(4-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[(7R)-2,5-dimethyl-7-(4-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-morpholin-4-ylmethanone
PubChem CID136792427
Molecular FormulaC25H27N5O3
Molecular Weight445.52 g/mol
Exact Mass445.21
IUPAC Name[(7R)-2,5-dimethyl-7-(4-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-morpholin-4-ylmethanone
SMILESCC1=C(C(=O)N2CCOCC2)[C@@H](c2ccc(OCc3ccccc3)cc2)n2nc(C)nc2N1
InChIInChI=1S/C25H27N5O3/c1-17-22(24(31)29-12-14-32-15-13-29)23(30-25(26-17)27-18(2)28-30)20-8-10-21(11-9-20)33-16-19-6-4-3-5-7-19/h3-11,23H,12-16H2,1-2H3,(H,26,27,28)/t23-/m1/s1
InChIKeyZHXWVMWDJDYFBB-HSZRJFAPSA-N
XLogP3.31
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[(7S)-5-methyl-7-(4-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-morpholin-4-ylmethanone
CID 135880070
benzyl 2-benzylsulfanyl-5-methyl-7-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135793183
benzyl 2-butylsulfanyl-5-methyl-7-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135695058
ethyl 5-methyl-7-(4-phenylmethoxyphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135806886
2-(3,4-dichlorophenyl)-5-methyl-7-(4-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135710022
1-[2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-(4-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 135792211
5-methyl-N-phenyl-7-(4-phenylmethoxyphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135806938
propan-2-yl 5-methyl-7-(4-phenylmethoxyphenyl)-2-propylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135806897
(7R)-7-(4-fluorophenyl)-2,5-dimethyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid
CID 135933648
benzyl (7R)-5-methyl-7-(4-phenylmethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135935636
[(7S)-7-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-(4-phenylpiperazin-1-yl)methanone
CID 137090300
[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

Frequently Asked Questions

What is the IUPAC name of [(7R)-2,5-dimethyl-7-(4-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-morpholin-4-ylmethanone?
The IUPAC name of [(7R)-2,5-dimethyl-7-(4-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-morpholin-4-ylmethanone (CID 136792427) is [(7R)-2,5-dimethyl-7-(4-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [(7R)-2,5-dimethyl-7-(4-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [(7R)-2,5-dimethyl-7-(4-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-morpholin-4-ylmethanone is CC1=C(C(=O)N2CCOCC2)[C@@H](c2ccc(OCc3ccccc3)cc2)n2nc(C)nc2N1.
What is the InChIKey of [(7R)-2,5-dimethyl-7-(4-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-morpholin-4-ylmethanone?
The InChIKey is ZHXWVMWDJDYFBB-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H27N5O3/c1-17-22(24(31)29-12-14-32-15-13-29)23(30-25(26-17)27-18(2)28-30)20-8-10-21(11-9-20)33-16-19-6-4-3-5-7-19/h3-11,23H,12-16H2,1-2H3,(H,26,27,28)/t23-/m1/s1.
What are the key properties of [(7R)-2,5-dimethyl-7-(4-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-morpholin-4-ylmethanone?
[(7R)-2,5-dimethyl-7-(4-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-morpholin-4-ylmethanone has a molecular weight of 445.52 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R)-2,5-dimethyl-7-(4-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 136792427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).