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

C20H23N5 — CID 137168677

IUPACN,N-dimethyl-4-[(5S,7R)-7-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]aniline
SMILESCc1ccc([C@H]2C[C@@H](c3ccc(N(C)C)cc3)Nc3ncnn32)cc1
InChIInChI=1S/C20H23N5/c1-14-4-6-16(7-5-14)19-12-18(23-20-21-13-22-25(19)20)15-8-10-17(11-9-15)24(2)3/h4-11,13,18-19H,12H2,1-3H3,(H,21,22,23)/t18-,19+/m0/s1
InChIKeyBFBJXIGZPJPFAT-RBUKOAKNSA-N
MW333.44 g/mol
LogP3.80
Rot. Bonds3

About 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

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 (PubChem CID 137168677) has the molecular formula C20H23N5 and a molecular weight of 333.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN,N-dimethyl-4-[(5S,7R)-7-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]aniline
PubChem CID137168677
Molecular FormulaC20H23N5
Molecular Weight333.44 g/mol
Exact Mass333.20
IUPAC NameN,N-dimethyl-4-[(5S,7R)-7-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]aniline
SMILESCc1ccc([C@H]2C[C@@H](c3ccc(N(C)C)cc3)Nc3ncnn32)cc1
InChIInChI=1S/C20H23N5/c1-14-4-6-16(7-5-14)19-12-18(23-20-21-13-22-25(19)20)15-8-10-17(11-9-15)24(2)3/h4-11,13,18-19H,12H2,1-3H3,(H,21,22,23)/t18-,19+/m0/s1
InChIKeyBFBJXIGZPJPFAT-RBUKOAKNSA-N
XLogP3.80
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 53.80
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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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc([C@H]2C[C@@H](c3ccc(N(C)C)cc3)Nc3ncnn32)cc1.
What is the InChIKey of 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?
The InChIKey is BFBJXIGZPJPFAT-RBUKOAKNSA-N. The full InChI is InChI=1S/C20H23N5/c1-14-4-6-16(7-5-14)19-12-18(23-20-21-13-22-25(19)20)15-8-10-17(11-9-15)24(2)3/h4-11,13,18-19H,12H2,1-3H3,(H,21,22,23)/t18-,19+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 333.44 g/mol, XLogP of 3.80, 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)-7-(4-methylphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]aniline is sourced from PubChem (CID 137168677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).