(7R)-7-(3-bromophenyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C18H15BrN6O — CID 1187697

IUPAC(7R)-7-(3-bromophenyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)Nc2cccnc2)[C@@H](c2cccc(Br)c2)n2ncnc2N1
InChIInChI=1S/C18H15BrN6O/c1-11-15(17(26)24-14-6-3-7-20-9-14)16(12-4-2-5-13(19)8-12)25-18(23-11)21-10-22-25/h2-10,16H,1H3,(H,24,26)(H,21,22,23)/t16-/m1/s1
InChIKeyCQVBAXOYNYCWKT-MRXNPFEDSA-N
MW411.26 g/mol
LogP3.36
Rot. Bonds3

About (7R)-7-(3-bromophenyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

(7R)-7-(3-bromophenyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 1187697) has the molecular formula C18H15BrN6O and a molecular weight of 411.26 g/mol. Its IUPAC name is (7R)-7-(3-bromophenyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name(7R)-7-(3-bromophenyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID1187697
Molecular FormulaC18H15BrN6O
Molecular Weight411.26 g/mol
Exact Mass410.05
IUPAC Name(7R)-7-(3-bromophenyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)Nc2cccnc2)[C@@H](c2cccc(Br)c2)n2ncnc2N1
InChIInChI=1S/C18H15BrN6O/c1-11-15(17(26)24-14-6-3-7-20-9-14)16(12-4-2-5-13(19)8-12)25-18(23-11)21-10-22-25/h2-10,16H,1H3,(H,24,26)(H,21,22,23)/t16-/m1/s1
InChIKeyCQVBAXOYNYCWKT-MRXNPFEDSA-N
XLogP3.36
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.26
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(7S)-7-(4-hydroxyphenyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 693481
5-methyl-7-(3-phenylmethoxyphenyl)-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 4141676
(7S)-7-(3-bromophenyl)-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 993162
(7R)-5-methyl-7-pyridin-2-yl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135674886
(7R)-7-(3-bromophenyl)-N-(2,4-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136701384
(7R)-5-methyl-N-pyridin-3-yl-7-(2,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 1192317
(7S)-7-(3-bromophenyl)-2-(3-hydroxypropyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136918995
7-(3-bromophenyl)-2-[4-(diethylamino)phenyl]-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135849863
5-methyl-7-(3-phenoxyphenyl)-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135922233
(7R)-7-(3-bromophenyl)-5-methyl-N-phenyl-2-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 1181676
5-methyl-N-(3-methylphenyl)-7-(3-propan-2-yloxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135662554
(7S)-2-benzylsulfanyl-7-(3-bromophenyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136883077

Frequently Asked Questions

What is the IUPAC name of (7R)-7-(3-bromophenyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of (7R)-7-(3-bromophenyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 1187697) is (7R)-7-(3-bromophenyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for (7R)-7-(3-bromophenyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for (7R)-7-(3-bromophenyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2cccnc2)[C@@H](c2cccc(Br)c2)n2ncnc2N1.
What is the InChIKey of (7R)-7-(3-bromophenyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is CQVBAXOYNYCWKT-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H15BrN6O/c1-11-15(17(26)24-14-6-3-7-20-9-14)16(12-4-2-5-13(19)8-12)25-18(23-11)21-10-22-25/h2-10,16H,1H3,(H,24,26)(H,21,22,23)/t16-/m1/s1.
What are the key properties of (7R)-7-(3-bromophenyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
(7R)-7-(3-bromophenyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 411.26 g/mol, XLogP of 3.36, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-7-(3-bromophenyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 1187697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).