(7R)-7-(4-bromophenyl)-2-(2-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C19H15BrClN5O — CID 1181569

IUPAC(7R)-7-(4-bromophenyl)-2-(2-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(N)=O)[C@@H](c2ccc(Br)cc2)n2nc(-c3ccccc3Cl)nc2N1
InChIInChI=1S/C19H15BrClN5O/c1-10-15(17(22)27)16(11-6-8-12(20)9-7-11)26-19(23-10)24-18(25-26)13-4-2-3-5-14(13)21/h2-9,16H,1H3,(H2,22,27)(H,23,24,25)/t16-/m1/s1
InChIKeyXNHMJBLPICGUAS-MRXNPFEDSA-N
MW444.72 g/mol
LogP4.14
Rot. Bonds3

About (7R)-7-(4-bromophenyl)-2-(2-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

(7R)-7-(4-bromophenyl)-2-(2-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 1181569) has the molecular formula C19H15BrClN5O and a molecular weight of 444.72 g/mol. Its IUPAC name is (7R)-7-(4-bromophenyl)-2-(2-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name(7R)-7-(4-bromophenyl)-2-(2-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID1181569
Molecular FormulaC19H15BrClN5O
Molecular Weight444.72 g/mol
Exact Mass443.01
IUPAC Name(7R)-7-(4-bromophenyl)-2-(2-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(N)=O)[C@@H](c2ccc(Br)cc2)n2nc(-c3ccccc3Cl)nc2N1
InChIInChI=1S/C19H15BrClN5O/c1-10-15(17(22)27)16(11-6-8-12(20)9-7-11)26-19(23-10)24-18(25-26)13-4-2-3-5-14(13)21/h2-9,16H,1H3,(H2,22,27)(H,23,24,25)/t16-/m1/s1
InChIKeyXNHMJBLPICGUAS-MRXNPFEDSA-N
XLogP4.14
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.72
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(7S)-7-(3-bromophenyl)-2-(2-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 1181572
(7R)-2-(2-chlorophenyl)-5-methyl-7-[4-(methylamino)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135933532
2-(2-chlorophenyl)-5-methyl-7-pyridin-1-ium-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 3701921
(7R)-2-(2-chlorophenyl)-5-methyl-7-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 1181575
(7R)-2-(2-chlorophenyl)-7-(3-hydroxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 1181601
(7S)-7-(4-bromophenyl)-2-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 1181536
7-(2-chlorophenyl)-5-methyl-2-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135823219
(7R)-2-(2-chlorophenyl)-7-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 1181585
(7R)-7-(4-chlorophenyl)-5-methyl-2-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 1192660
(7S)-7-(4-bromophenyl)-2-(furan-2-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135593801
7-(4-bromophenyl)-5-methyl-2-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135676805
7-(4-bromophenyl)-2-[4-(dimethylamino)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135759256

Frequently Asked Questions

What is the IUPAC name of (7R)-7-(4-bromophenyl)-2-(2-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of (7R)-7-(4-bromophenyl)-2-(2-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 1181569) is (7R)-7-(4-bromophenyl)-2-(2-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for (7R)-7-(4-bromophenyl)-2-(2-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for (7R)-7-(4-bromophenyl)-2-(2-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CC1=C(C(N)=O)[C@@H](c2ccc(Br)cc2)n2nc(-c3ccccc3Cl)nc2N1.
What is the InChIKey of (7R)-7-(4-bromophenyl)-2-(2-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is XNHMJBLPICGUAS-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H15BrClN5O/c1-10-15(17(22)27)16(11-6-8-12(20)9-7-11)26-19(23-10)24-18(25-26)13-4-2-3-5-14(13)21/h2-9,16H,1H3,(H2,22,27)(H,23,24,25)/t16-/m1/s1.
What are the key properties of (7R)-7-(4-bromophenyl)-2-(2-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
(7R)-7-(4-bromophenyl)-2-(2-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 444.72 g/mol, XLogP of 4.14, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-7-(4-bromophenyl)-2-(2-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 1181569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).