propan-2-yl (7S)-7-(4-hydroxy-3-methoxy-5-nitrophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C17H19N5O6 — CID 1181382

IUPACpropan-2-yl (7S)-7-(4-hydroxy-3-methoxy-5-nitrophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCOc1cc([C@H]2C(C(=O)OC(C)C)=C(C)Nc3ncnn32)cc([N+](=O)[O-])c1O
InChIInChI=1S/C17H19N5O6/c1-8(2)28-16(24)13-9(3)20-17-18-7-19-21(17)14(13)10-5-11(22(25)26)15(23)12(6-10)27-4/h5-8,14,23H,1-4H3,(H,18,19,20)/t14-/m0/s1
InChIKeyPQVYCYOLUNYRNV-AWEZNQCLSA-N
MW389.37 g/mol
LogP2.14
Rot. Bonds5

About propan-2-yl (7S)-7-(4-hydroxy-3-methoxy-5-nitrophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

propan-2-yl (7S)-7-(4-hydroxy-3-methoxy-5-nitrophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 1181382) has the molecular formula C17H19N5O6 and a molecular weight of 389.37 g/mol. Its IUPAC name is propan-2-yl (7S)-7-(4-hydroxy-3-methoxy-5-nitrophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (7S)-7-(4-hydroxy-3-methoxy-5-nitrophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID1181382
Molecular FormulaC17H19N5O6
Molecular Weight389.37 g/mol
Exact Mass389.13
IUPAC Namepropan-2-yl (7S)-7-(4-hydroxy-3-methoxy-5-nitrophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCOc1cc([C@H]2C(C(=O)OC(C)C)=C(C)Nc3ncnn32)cc([N+](=O)[O-])c1O
InChIInChI=1S/C17H19N5O6/c1-8(2)28-16(24)13-9(3)20-17-18-7-19-21(17)14(13)10-5-11(22(25)26)15(23)12(6-10)27-4/h5-8,14,23H,1-4H3,(H,18,19,20)/t14-/m0/s1
InChIKeyPQVYCYOLUNYRNV-AWEZNQCLSA-N
XLogP2.14
TPSA141.64 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.37
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl (7S)-5-methyl-7-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 733032
7-(3-ethoxy-4-hydroxy-5-nitrophenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 4060140
propan-2-yl (7S)-5-methyl-7-pyridin-4-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 733058
propan-2-yl 7-(3-methoxy-4-phenylmethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135838725
2-methylpropyl (7R)-7-(3-bromo-4-hydroxy-5-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 1194229
propan-2-yl 7-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135825361
propan-2-yl 7-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135825155
propan-2-yl (7S)-7-(3-bromo-4,5-diethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135912829
propan-2-yl (7S)-7-(furan-3-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135915789
ethyl (7R)-7-(4-hydroxy-3-nitrophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 725483
methyl (7R)-7-(4-hydroxy-3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 136892968
propan-2-yl 7-(4-butoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 5173234

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (7S)-7-(4-hydroxy-3-methoxy-5-nitrophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of propan-2-yl (7S)-7-(4-hydroxy-3-methoxy-5-nitrophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 1181382) is propan-2-yl (7S)-7-(4-hydroxy-3-methoxy-5-nitrophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for propan-2-yl (7S)-7-(4-hydroxy-3-methoxy-5-nitrophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for propan-2-yl (7S)-7-(4-hydroxy-3-methoxy-5-nitrophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is COc1cc([C@H]2C(C(=O)OC(C)C)=C(C)Nc3ncnn32)cc([N+](=O)[O-])c1O.
What is the InChIKey of propan-2-yl (7S)-7-(4-hydroxy-3-methoxy-5-nitrophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is PQVYCYOLUNYRNV-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H19N5O6/c1-8(2)28-16(24)13-9(3)20-17-18-7-19-21(17)14(13)10-5-11(22(25)26)15(23)12(6-10)27-4/h5-8,14,23H,1-4H3,(H,18,19,20)/t14-/m0/s1.
What are the key properties of propan-2-yl (7S)-7-(4-hydroxy-3-methoxy-5-nitrophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
propan-2-yl (7S)-7-(4-hydroxy-3-methoxy-5-nitrophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 389.37 g/mol, XLogP of 2.14, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (7S)-7-(4-hydroxy-3-methoxy-5-nitrophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 1181382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).