methyl 5-[4-(diethylamino)phenyl]-7-methyl-4,5-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate

C17H22N6O2 — CID 137175960

IUPACmethyl 5-[4-(diethylamino)phenyl]-7-methyl-4,5-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCN(CC)c1ccc(C2Nc3nnnn3C(C)=C2C(=O)OC)cc1
InChIInChI=1S/C17H22N6O2/c1-5-22(6-2)13-9-7-12(8-10-13)15-14(16(24)25-4)11(3)23-17(18-15)19-20-21-23/h7-10,15H,5-6H2,1-4H3,(H,18,19,21)
InChIKeySHNGIDPQOQULHJ-UHFFFAOYSA-N
MW342.40 g/mol
LogP2.09
Rot. Bonds5

About methyl 5-[4-(diethylamino)phenyl]-7-methyl-4,5-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate

methyl 5-[4-(diethylamino)phenyl]-7-methyl-4,5-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 137175960) has the molecular formula C17H22N6O2 and a molecular weight of 342.40 g/mol. Its IUPAC name is methyl 5-[4-(diethylamino)phenyl]-7-methyl-4,5-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 5-[4-(diethylamino)phenyl]-7-methyl-4,5-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID137175960
Molecular FormulaC17H22N6O2
Molecular Weight342.40 g/mol
Exact Mass342.18
IUPAC Namemethyl 5-[4-(diethylamino)phenyl]-7-methyl-4,5-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCN(CC)c1ccc(C2Nc3nnnn3C(C)=C2C(=O)OC)cc1
InChIInChI=1S/C17H22N6O2/c1-5-22(6-2)13-9-7-12(8-10-13)15-14(16(24)25-4)11(3)23-17(18-15)19-20-21-23/h7-10,15H,5-6H2,1-4H3,(H,18,19,21)
InChIKeySHNGIDPQOQULHJ-UHFFFAOYSA-N
XLogP2.09
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 2-[4-(diethylamino)phenyl]-4-methyl-1,2-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 135817255
methyl (5S)-6-acetyl-5-(4-methylphenyl)-4,5-dihydrotetrazolo[1,5-a]pyrimidine-7-carboxylate
CID 1499541
methyl (5S)-5-(1-benzofuran-2-yl)-7-methyl-4,5-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 973385
methyl (6S)-6-[4-(diethylamino)phenyl]-3-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 39902578
methyl (6S)-6-(4-ethylphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 41119288
methyl 4-[4-(diethylamino)phenyl]-6-(4-fluorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 10136470
methyl 4-[4-(diethylamino)phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2847792
methyl (6S)-6-(4-chlorophenyl)-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 694303
ethyl 4-[4-(diethylamino)phenyl]-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843074
2-methoxyethyl 4-[4-(diethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2855893
methyl 6-(3,4-dichlorophenyl)-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 17476927
methyl 6-(4-chlorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 2855527

Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-(diethylamino)phenyl]-7-methyl-4,5-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of methyl 5-[4-(diethylamino)phenyl]-7-methyl-4,5-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate (CID 137175960) is methyl 5-[4-(diethylamino)phenyl]-7-methyl-4,5-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl 5-[4-(diethylamino)phenyl]-7-methyl-4,5-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 5-[4-(diethylamino)phenyl]-7-methyl-4,5-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is CCN(CC)c1ccc(C2Nc3nnnn3C(C)=C2C(=O)OC)cc1.
What is the InChIKey of methyl 5-[4-(diethylamino)phenyl]-7-methyl-4,5-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is SHNGIDPQOQULHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O2/c1-5-22(6-2)13-9-7-12(8-10-13)15-14(16(24)25-4)11(3)23-17(18-15)19-20-21-23/h7-10,15H,5-6H2,1-4H3,(H,18,19,21).
What are the key properties of methyl 5-[4-(diethylamino)phenyl]-7-methyl-4,5-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate?
methyl 5-[4-(diethylamino)phenyl]-7-methyl-4,5-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 342.40 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-(diethylamino)phenyl]-7-methyl-4,5-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 137175960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).