N,N-dimethyl-4-[(5S,7R)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]aniline

C19H21N5 — CID 718349

IUPACN,N-dimethyl-4-[(5S,7R)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]aniline
SMILESCN(C)c1ccc([C@H]2C[C@@H](c3ccccc3)Nc3ncnn32)cc1
InChIInChI=1S/C19H21N5/c1-23(2)16-10-8-15(9-11-16)18-12-17(14-6-4-3-5-7-14)22-19-20-13-21-24(18)19/h3-11,13,17-18H,12H2,1-2H3,(H,20,21,22)/t17-,18+/m0/s1
InChIKeyRWOOVKSVZABWRU-ZWKOTPCHSA-N
MW319.41 g/mol
LogP3.49
Rot. Bonds3

About N,N-dimethyl-4-[(5S,7R)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]aniline

N,N-dimethyl-4-[(5S,7R)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]aniline (PubChem CID 718349) has the molecular formula C19H21N5 and a molecular weight of 319.41 g/mol. Its IUPAC name is N,N-dimethyl-4-[(5S,7R)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]aniline.

Molecular Properties

Compound NameN,N-dimethyl-4-[(5S,7R)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]aniline
PubChem CID718349
Molecular FormulaC19H21N5
Molecular Weight319.41 g/mol
Exact Mass319.18
IUPAC NameN,N-dimethyl-4-[(5S,7R)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]aniline
SMILESCN(C)c1ccc([C@H]2C[C@@H](c3ccccc3)Nc3ncnn32)cc1
InChIInChI=1S/C19H21N5/c1-23(2)16-10-8-15(9-11-16)18-12-17(14-6-4-3-5-7-14)22-19-20-13-21-24(18)19/h3-11,13,17-18H,12H2,1-2H3,(H,20,21,22)/t17-,18+/m0/s1
InChIKeyRWOOVKSVZABWRU-ZWKOTPCHSA-N
XLogP3.49
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-4-[(5S,7R)-7-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]aniline
CID 137168677
(5S,7R)-5,7-diphenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 811475
4-[5-[4-(difluoromethoxy)phenyl]-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylaniline
CID 178156441
(5R,7S)-5-(4-bromophenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 2041146
N,N-dimethyl-4-(5-thiophen-2-yl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)aniline
CID 3954289
(5S,7S)-5,7-bis(4-methoxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 758380
(5R,7R)-5,7-bis(4-bromophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136688827
5,7-bis(4-chlorophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 3683958
7-(3-methoxyphenyl)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 662744
(5R,7S)-5-methyl-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 718343
5-methyl-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 2947519
(5R,7S)-5-(4-fluorophenyl)-7-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 136661208

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[(5S,7R)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]aniline?
The IUPAC name of N,N-dimethyl-4-[(5S,7R)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]aniline (CID 718349) is N,N-dimethyl-4-[(5S,7R)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]aniline.
What is the SMILES notation for N,N-dimethyl-4-[(5S,7R)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]aniline?
The canonical SMILES for N,N-dimethyl-4-[(5S,7R)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]aniline is CN(C)c1ccc([C@H]2C[C@@H](c3ccccc3)Nc3ncnn32)cc1.
What is the InChIKey of N,N-dimethyl-4-[(5S,7R)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]aniline?
The InChIKey is RWOOVKSVZABWRU-ZWKOTPCHSA-N. The full InChI is InChI=1S/C19H21N5/c1-23(2)16-10-8-15(9-11-16)18-12-17(14-6-4-3-5-7-14)22-19-20-13-21-24(18)19/h3-11,13,17-18H,12H2,1-2H3,(H,20,21,22)/t17-,18+/m0/s1.
What are the key properties of N,N-dimethyl-4-[(5S,7R)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]aniline?
N,N-dimethyl-4-[(5S,7R)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]aniline has a molecular weight of 319.41 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[(5S,7R)-5-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]aniline is sourced from PubChem (CID 718349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).