3-[(2,5-dimethylphenyl)methyl]-7-oxo-N-[[(2S)-oxolan-2-yl]methyl]-6H-triazolo[4,5-d]pyrimidine-5-carboxamide

C19H22N6O3 — CID 135624131

IUPAC3-[(2,5-dimethylphenyl)methyl]-7-oxo-N-[[(2S)-oxolan-2-yl]methyl]-6H-triazolo[4,5-d]pyrimidine-5-carboxamide
SMILESCc1ccc(C)c(Cn2nnc3c(=O)[nH]c(C(=O)NC[C@@H]4CCCO4)nc32)c1
InChIInChI=1S/C19H22N6O3/c1-11-5-6-12(2)13(8-11)10-25-17-15(23-24-25)18(26)22-16(21-17)19(27)20-9-14-4-3-7-28-14/h5-6,8,14H,3-4,7,9-10H2,1-2H3,(H,20,27)(H,21,22,26)/t14-/m0/s1
InChIKeySCZHCLLSGOKWFQ-AWEZNQCLSA-N
MW382.42 g/mol
LogP1.09
Rot. Bonds5

About 3-[(2,5-dimethylphenyl)methyl]-7-oxo-N-[[(2S)-oxolan-2-yl]methyl]-6H-triazolo[4,5-d]pyrimidine-5-carboxamide

3-[(2,5-dimethylphenyl)methyl]-7-oxo-N-[[(2S)-oxolan-2-yl]methyl]-6H-triazolo[4,5-d]pyrimidine-5-carboxamide (PubChem CID 135624131) has the molecular formula C19H22N6O3 and a molecular weight of 382.42 g/mol. Its IUPAC name is 3-[(2,5-dimethylphenyl)methyl]-7-oxo-N-[[(2S)-oxolan-2-yl]methyl]-6H-triazolo[4,5-d]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name3-[(2,5-dimethylphenyl)methyl]-7-oxo-N-[[(2S)-oxolan-2-yl]methyl]-6H-triazolo[4,5-d]pyrimidine-5-carboxamide
PubChem CID135624131
Molecular FormulaC19H22N6O3
Molecular Weight382.42 g/mol
Exact Mass382.18
IUPAC Name3-[(2,5-dimethylphenyl)methyl]-7-oxo-N-[[(2S)-oxolan-2-yl]methyl]-6H-triazolo[4,5-d]pyrimidine-5-carboxamide
SMILESCc1ccc(C)c(Cn2nnc3c(=O)[nH]c(C(=O)NC[C@@H]4CCCO4)nc32)c1
InChIInChI=1S/C19H22N6O3/c1-11-5-6-12(2)13(8-11)10-25-17-15(23-24-25)18(26)22-16(21-17)19(27)20-9-14-4-3-7-28-14/h5-6,8,14H,3-4,7,9-10H2,1-2H3,(H,20,27)(H,21,22,26)/t14-/m0/s1
InChIKeySCZHCLLSGOKWFQ-AWEZNQCLSA-N
XLogP1.09
TPSA114.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[(2,5-dimethylphenyl)methyl]-7-oxo-N-[[(2S)-oxolan-2-yl]methyl]-6H-triazolo[4,5-d]pyrimidine-5-carboxamide with MolForge

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Related Compounds

3-[(2-chlorophenyl)methyl]-7-oxo-N-[[(2S)-oxolan-2-yl]methyl]-6H-triazolo[4,5-d]pyrimidine-5-carboxamide
CID 135624135
5-[1-(cyclopropanecarbonyl)piperidin-3-yl]-3-[(2,5-dimethylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135477677
5-[1-[1-(4-chlorophenyl)cyclopentanecarbonyl]piperidin-4-yl]-3-[(2,5-dimethylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135418144
4-oxo-N-(oxolan-2-ylmethyl)-3H-quinazoline-2-carboxamide
CID 135629187
2-(2,4-dimethylphenyl)-N-(oxolan-2-ylmethyl)acetamide
CID 56922703
1-(3-methylphenyl)-N-[[(2S)-oxolan-2-yl]methyl]-5-propan-2-yltriazole-4-carboxamide
CID 27261475
4-methyl-N-(oxolan-2-ylmethyl)pyridine-2-carboxamide
CID 110849466
6-methyl-2-oxo-N-[[(2R)-oxolan-2-yl]methyl]-1H-pyridine-3-carboxamide
CID 95976180
2,4-dimethyl-6-oxo-N-(oxolan-2-ylmethyl)-1H-pyrimidine-5-carboxamide
CID 136911219
4-methyl-2-oxo-N-(oxolan-2-ylmethyl)-1H-pyridine-3-carboxamide
CID 110647654
3-(7-methyl-2-oxo-1H-quinolin-3-yl)-N-(oxolan-2-ylmethyl)propanamide
CID 53174855
2-(2,4-dimethylanilino)-N-(oxolan-2-ylmethyl)pyrimidine-4-carboxamide
CID 109300951

Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-dimethylphenyl)methyl]-7-oxo-N-[[(2S)-oxolan-2-yl]methyl]-6H-triazolo[4,5-d]pyrimidine-5-carboxamide?
The IUPAC name of 3-[(2,5-dimethylphenyl)methyl]-7-oxo-N-[[(2S)-oxolan-2-yl]methyl]-6H-triazolo[4,5-d]pyrimidine-5-carboxamide (CID 135624131) is 3-[(2,5-dimethylphenyl)methyl]-7-oxo-N-[[(2S)-oxolan-2-yl]methyl]-6H-triazolo[4,5-d]pyrimidine-5-carboxamide.
What is the SMILES notation for 3-[(2,5-dimethylphenyl)methyl]-7-oxo-N-[[(2S)-oxolan-2-yl]methyl]-6H-triazolo[4,5-d]pyrimidine-5-carboxamide?
The canonical SMILES for 3-[(2,5-dimethylphenyl)methyl]-7-oxo-N-[[(2S)-oxolan-2-yl]methyl]-6H-triazolo[4,5-d]pyrimidine-5-carboxamide is Cc1ccc(C)c(Cn2nnc3c(=O)[nH]c(C(=O)NC[C@@H]4CCCO4)nc32)c1.
What is the InChIKey of 3-[(2,5-dimethylphenyl)methyl]-7-oxo-N-[[(2S)-oxolan-2-yl]methyl]-6H-triazolo[4,5-d]pyrimidine-5-carboxamide?
The InChIKey is SCZHCLLSGOKWFQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H22N6O3/c1-11-5-6-12(2)13(8-11)10-25-17-15(23-24-25)18(26)22-16(21-17)19(27)20-9-14-4-3-7-28-14/h5-6,8,14H,3-4,7,9-10H2,1-2H3,(H,20,27)(H,21,22,26)/t14-/m0/s1.
What are the key properties of 3-[(2,5-dimethylphenyl)methyl]-7-oxo-N-[[(2S)-oxolan-2-yl]methyl]-6H-triazolo[4,5-d]pyrimidine-5-carboxamide?
3-[(2,5-dimethylphenyl)methyl]-7-oxo-N-[[(2S)-oxolan-2-yl]methyl]-6H-triazolo[4,5-d]pyrimidine-5-carboxamide has a molecular weight of 382.42 g/mol, XLogP of 1.09, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-dimethylphenyl)methyl]-7-oxo-N-[[(2S)-oxolan-2-yl]methyl]-6H-triazolo[4,5-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 135624131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).