(7R)-7-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C25H29N5O3 — CID 136833650

IUPAC(7R)-7-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCOc1cc([C@@H]2C(C(N)=O)=C(C)Nc3ncnn32)ccc1OCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C25H29N5O3/c1-15-21(23(26)31)22(30-24(29-15)27-14-28-30)17-8-11-19(20(12-17)32-5)33-13-16-6-9-18(10-7-16)25(2,3)4/h6-12,14,22H,13H2,1-5H3,(H2,26,31)(H,27,28,29)/t22-/m1/s1
InChIKeyKXWUASOKXYIAIQ-JOCHJYFZSA-N
MW447.54 g/mol
LogP3.94
Rot. Bonds6

About (7R)-7-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

(7R)-7-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 136833650) has the molecular formula C25H29N5O3 and a molecular weight of 447.54 g/mol. Its IUPAC name is (7R)-7-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name(7R)-7-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID136833650
Molecular FormulaC25H29N5O3
Molecular Weight447.54 g/mol
Exact Mass447.23
IUPAC Name(7R)-7-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCOc1cc([C@@H]2C(C(N)=O)=C(C)Nc3ncnn32)ccc1OCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C25H29N5O3/c1-15-21(23(26)31)22(30-24(29-15)27-14-28-30)17-8-11-19(20(12-17)32-5)33-13-16-6-9-18(10-7-16)25(2,3)4/h6-12,14,22H,13H2,1-5H3,(H2,26,31)(H,27,28,29)/t22-/m1/s1
InChIKeyKXWUASOKXYIAIQ-JOCHJYFZSA-N
XLogP3.94
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (7R)-7-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide with MolForge

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Related Compounds

7-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135825544
7-(4-ethoxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 2792769
7-(3-methoxy-4-propoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 5090757
1-[(7S)-7-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 135795090
benzyl (7R)-7-(3-methoxy-4-phenylmethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 136828846
methyl (7R)-7-(3-methoxy-4-phenylmethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 1187717
benzyl 7-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135825377
ethyl 7-(3,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 2791008
7-[4-[(4-tert-butylphenyl)methoxy]-3-ethoxyphenyl]-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135662045
(7S)-7-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 1178879
(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
propan-2-yl 7-(3-methoxy-4-phenylmethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135838725

Frequently Asked Questions

What is the IUPAC name of (7R)-7-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of (7R)-7-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 136833650) is (7R)-7-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for (7R)-7-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for (7R)-7-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is COc1cc([C@@H]2C(C(N)=O)=C(C)Nc3ncnn32)ccc1OCc1ccc(C(C)(C)C)cc1.
What is the InChIKey of (7R)-7-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is KXWUASOKXYIAIQ-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H29N5O3/c1-15-21(23(26)31)22(30-24(29-15)27-14-28-30)17-8-11-19(20(12-17)32-5)33-13-16-6-9-18(10-7-16)25(2,3)4/h6-12,14,22H,13H2,1-5H3,(H2,26,31)(H,27,28,29)/t22-/m1/s1.
What are the key properties of (7R)-7-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
(7R)-7-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 447.54 g/mol, XLogP of 3.94, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-7-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 136833650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).