(7S)-7-(4-butoxyphenyl)-N-(2,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C25H29N5O4 — CID 137158582

IUPAC(7S)-7-(4-butoxyphenyl)-N-(2,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCCCCOc1ccc([C@H]2C(C(=O)Nc3ccc(OC)cc3OC)=C(C)Nc3ncnn32)cc1
InChIInChI=1S/C25H29N5O4/c1-5-6-13-34-18-9-7-17(8-10-18)23-22(16(2)28-25-26-15-27-30(23)25)24(31)29-20-12-11-19(32-3)14-21(20)33-4/h7-12,14-15,23H,5-6,13H2,1-4H3,(H,29,31)(H,26,27,28)/t23-/m0/s1
InChIKeyDTOLXLLURULSMC-QHCPKHFHSA-N
MW463.54 g/mol
LogP4.40
Rot. Bonds9

About (7S)-7-(4-butoxyphenyl)-N-(2,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

(7S)-7-(4-butoxyphenyl)-N-(2,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 137158582) has the molecular formula C25H29N5O4 and a molecular weight of 463.54 g/mol. Its IUPAC name is (7S)-7-(4-butoxyphenyl)-N-(2,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name(7S)-7-(4-butoxyphenyl)-N-(2,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID137158582
Molecular FormulaC25H29N5O4
Molecular Weight463.54 g/mol
Exact Mass463.22
IUPAC Name(7S)-7-(4-butoxyphenyl)-N-(2,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCCCCOc1ccc([C@H]2C(C(=O)Nc3ccc(OC)cc3OC)=C(C)Nc3ncnn32)cc1
InChIInChI=1S/C25H29N5O4/c1-5-6-13-34-18-9-7-17(8-10-18)23-22(16(2)28-25-26-15-27-30(23)25)24(31)29-20-12-11-19(32-3)14-21(20)33-4/h7-12,14-15,23H,5-6,13H2,1-4H3,(H,29,31)(H,26,27,28)/t23-/m0/s1
InChIKeyDTOLXLLURULSMC-QHCPKHFHSA-N
XLogP4.40
TPSA99.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.54
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(7S)-7-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-N-(2,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136815559
7-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-N-(2,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135578769
(7S)-7-(3-bromo-4-methoxyphenyl)-N-(2,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 137158576
N-(2-methoxyphenyl)-5-methyl-7-[4-(2-phenylethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135825795
(7R)-7-(4-hexoxyphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135816798
(7R)-N-(2,4-dimethoxyphenyl)-7-(3-methoxy-4-phenylmethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136824119
(7S)-N-(2-methoxyphenyl)-5-methyl-7-(4-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 992995
N-(2,4-dimethoxyphenyl)-7-(furan-2-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135476896
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
(7R)-N-(2-methoxyphenyl)-7-(3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135744472
(7R)-7-(4-ethylphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 1181413

Frequently Asked Questions

What is the IUPAC name of (7S)-7-(4-butoxyphenyl)-N-(2,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of (7S)-7-(4-butoxyphenyl)-N-(2,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 137158582) is (7S)-7-(4-butoxyphenyl)-N-(2,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for (7S)-7-(4-butoxyphenyl)-N-(2,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for (7S)-7-(4-butoxyphenyl)-N-(2,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCCCOc1ccc([C@H]2C(C(=O)Nc3ccc(OC)cc3OC)=C(C)Nc3ncnn32)cc1.
What is the InChIKey of (7S)-7-(4-butoxyphenyl)-N-(2,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is DTOLXLLURULSMC-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H29N5O4/c1-5-6-13-34-18-9-7-17(8-10-18)23-22(16(2)28-25-26-15-27-30(23)25)24(31)29-20-12-11-19(32-3)14-21(20)33-4/h7-12,14-15,23H,5-6,13H2,1-4H3,(H,29,31)(H,26,27,28)/t23-/m0/s1.
What are the key properties of (7S)-7-(4-butoxyphenyl)-N-(2,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
(7S)-7-(4-butoxyphenyl)-N-(2,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 463.54 g/mol, XLogP of 4.40, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-(4-butoxyphenyl)-N-(2,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 137158582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).