7-(3-methoxy-4-phenylmethoxyphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C27H25N5O3 — CID 4606402

IUPAC7-(3-methoxy-4-phenylmethoxyphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCOc1cc(C2C(C(=O)Nc3ccccc3)=C(C)Nc3ncnn32)ccc1OCc1ccccc1
InChIInChI=1S/C27H25N5O3/c1-18-24(26(33)31-21-11-7-4-8-12-21)25(32-27(30-18)28-17-29-32)20-13-14-22(23(15-20)34-2)35-16-19-9-5-3-6-10-19/h3-15,17,25H,16H2,1-2H3,(H,31,33)(H,28,29,30)
InChIKeyXTCABIMXCZXONQ-UHFFFAOYSA-N
MW467.53 g/mol
LogP4.79
Rot. Bonds7

About 7-(3-methoxy-4-phenylmethoxyphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

7-(3-methoxy-4-phenylmethoxyphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 4606402) has the molecular formula C27H25N5O3 and a molecular weight of 467.53 g/mol. Its IUPAC name is 7-(3-methoxy-4-phenylmethoxyphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name7-(3-methoxy-4-phenylmethoxyphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID4606402
Molecular FormulaC27H25N5O3
Molecular Weight467.53 g/mol
Exact Mass467.20
IUPAC Name7-(3-methoxy-4-phenylmethoxyphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCOc1cc(C2C(C(=O)Nc3ccccc3)=C(C)Nc3ncnn32)ccc1OCc1ccccc1
InChIInChI=1S/C27H25N5O3/c1-18-24(26(33)31-21-11-7-4-8-12-21)25(32-27(30-18)28-17-29-32)20-13-14-22(23(15-20)34-2)35-16-19-9-5-3-6-10-19/h3-15,17,25H,16H2,1-2H3,(H,31,33)(H,28,29,30)
InChIKeyXTCABIMXCZXONQ-UHFFFAOYSA-N
XLogP4.79
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.53
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-(3-methoxy-4-phenylmethoxyphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of 7-(3-methoxy-4-phenylmethoxyphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 4606402) is 7-(3-methoxy-4-phenylmethoxyphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for 7-(3-methoxy-4-phenylmethoxyphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for 7-(3-methoxy-4-phenylmethoxyphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is COc1cc(C2C(C(=O)Nc3ccccc3)=C(C)Nc3ncnn32)ccc1OCc1ccccc1.
What is the InChIKey of 7-(3-methoxy-4-phenylmethoxyphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is XTCABIMXCZXONQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O3/c1-18-24(26(33)31-21-11-7-4-8-12-21)25(32-27(30-18)28-17-29-32)20-13-14-22(23(15-20)34-2)35-16-19-9-5-3-6-10-19/h3-15,17,25H,16H2,1-2H3,(H,31,33)(H,28,29,30).
What are the key properties of 7-(3-methoxy-4-phenylmethoxyphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
7-(3-methoxy-4-phenylmethoxyphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 467.53 g/mol, XLogP of 4.79, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-methoxy-4-phenylmethoxyphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 4606402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).