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

C25H29N5O3 — CID 5127227

IUPAC7-[3-methoxy-4-(3-methylbutoxy)phenyl]-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)ccc1OCCC(C)C
InChIInChI=1S/C25H29N5O3/c1-16(2)12-13-33-20-11-10-18(14-21(20)32-4)23-22(17(3)28-25-26-15-27-30(23)25)24(31)29-19-8-6-5-7-9-19/h5-11,14-16,23H,12-13H2,1-4H3,(H,29,31)(H,26,27,28)
InChIKeyXRNFTEDLQJKPRZ-UHFFFAOYSA-N
MW447.54 g/mol
LogP4.64
Rot. Bonds8

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

7-[3-methoxy-4-(3-methylbutoxy)phenyl]-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 5127227) has the molecular formula C25H29N5O3 and a molecular weight of 447.54 g/mol. Its IUPAC name is 7-[3-methoxy-4-(3-methylbutoxy)phenyl]-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name7-[3-methoxy-4-(3-methylbutoxy)phenyl]-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID5127227
Molecular FormulaC25H29N5O3
Molecular Weight447.54 g/mol
Exact Mass447.23
IUPAC Name7-[3-methoxy-4-(3-methylbutoxy)phenyl]-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)ccc1OCCC(C)C
InChIInChI=1S/C25H29N5O3/c1-16(2)12-13-33-20-11-10-18(14-21(20)32-4)23-22(17(3)28-25-26-15-27-30(23)25)24(31)29-19-8-6-5-7-9-19/h5-11,14-16,23H,12-13H2,1-4H3,(H,29,31)(H,26,27,28)
InChIKeyXRNFTEDLQJKPRZ-UHFFFAOYSA-N
XLogP4.64
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(7R)-7-(3,4-dimethoxyphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 1162431
7-(3-methoxy-4-pentoxyphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135838699
(7R)-7-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136828378
7-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135825384
7-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135643140
(7R)-7-(3-methoxy-4-phenylmethoxyphenyl)-5-methyl-N-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135927625
N-(2-methoxyphenyl)-7-(3-methoxy-4-propoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 2793233
(7R)-N-(2-methoxyphenyl)-7-(3-methoxy-4-propoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136672547
(7S)-N-(2-methoxyphenyl)-7-(3-methoxy-4-phenylmethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136767659
N-(2,3-dimethylphenyl)-7-[3-methoxy-4-(2-phenylethoxy)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135660609
5-methyl-N-phenyl-7-(2,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 3245167
7-(3-ethoxy-4-methoxyphenyl)-5-methyl-N-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135805184

Frequently Asked Questions

What is the IUPAC name of 7-[3-methoxy-4-(3-methylbutoxy)phenyl]-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-(3-methylbutoxy)phenyl]-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 5127227) is 7-[3-methoxy-4-(3-methylbutoxy)phenyl]-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-(3-methylbutoxy)phenyl]-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-(3-methylbutoxy)phenyl]-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)ccc1OCCC(C)C.
What is the InChIKey of 7-[3-methoxy-4-(3-methylbutoxy)phenyl]-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is XRNFTEDLQJKPRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O3/c1-16(2)12-13-33-20-11-10-18(14-21(20)32-4)23-22(17(3)28-25-26-15-27-30(23)25)24(31)29-19-8-6-5-7-9-19/h5-11,14-16,23H,12-13H2,1-4H3,(H,29,31)(H,26,27,28).
What are the key properties of 7-[3-methoxy-4-(3-methylbutoxy)phenyl]-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
7-[3-methoxy-4-(3-methylbutoxy)phenyl]-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 447.54 g/mol, XLogP of 4.64, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-methoxy-4-(3-methylbutoxy)phenyl]-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 5127227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).