(7R)-N-(4-chloro-2,5-dimethoxyphenyl)-7-(2-fluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide

C20H18ClFN6O3 — CID 135880584

IUPAC(7R)-N-(4-chloro-2,5-dimethoxyphenyl)-7-(2-fluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCOc1cc(NC(=O)C2=C(C)Nc3nnnn3[C@H]2c2ccccc2F)c(OC)cc1Cl
InChIInChI=1S/C20H18ClFN6O3/c1-10-17(19(29)24-14-9-15(30-2)12(21)8-16(14)31-3)18(11-6-4-5-7-13(11)22)28-20(23-10)25-26-27-28/h4-9,18H,1-3H3,(H,24,29)(H,23,25,27)/t18-/m0/s1
InChIKeySOAIGIDYCFHMMX-SFHVURJKSA-N
MW444.85 g/mol
LogP3.41
Rot. Bonds5

About (7R)-N-(4-chloro-2,5-dimethoxyphenyl)-7-(2-fluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide

(7R)-N-(4-chloro-2,5-dimethoxyphenyl)-7-(2-fluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135880584) has the molecular formula C20H18ClFN6O3 and a molecular weight of 444.85 g/mol. Its IUPAC name is (7R)-N-(4-chloro-2,5-dimethoxyphenyl)-7-(2-fluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name(7R)-N-(4-chloro-2,5-dimethoxyphenyl)-7-(2-fluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID135880584
Molecular FormulaC20H18ClFN6O3
Molecular Weight444.85 g/mol
Exact Mass444.11
IUPAC Name(7R)-N-(4-chloro-2,5-dimethoxyphenyl)-7-(2-fluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCOc1cc(NC(=O)C2=C(C)Nc3nnnn3[C@H]2c2ccccc2F)c(OC)cc1Cl
InChIInChI=1S/C20H18ClFN6O3/c1-10-17(19(29)24-14-9-15(30-2)12(21)8-16(14)31-3)18(11-6-4-5-7-13(11)22)28-20(23-10)25-26-27-28/h4-9,18H,1-3H3,(H,24,29)(H,23,25,27)/t18-/m0/s1
InChIKeySOAIGIDYCFHMMX-SFHVURJKSA-N
XLogP3.41
TPSA103.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.85
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(7R)-N-(4-chloro-2,5-dimethoxyphenyl)-5-methyl-7-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 136767578
(7S)-7-(2-fluorophenyl)-5-methyl-N-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135845439
7-(2-fluorophenyl)-N-(4-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135966450
(7S)-N-(2-methoxyphenyl)-5-methyl-7-(2-methylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 136842878
7-(2-methoxyphenyl)-5-methyl-N-(2-methylphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 5062310
(7S)-7-(4-fluorophenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 1181419
(7R)-7-[5-chloro-2-(difluoromethoxy)phenyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 136878424
7-(3-fluorophenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 2792948
(7R)-7-(3-chlorophenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 136842859
(7R)-N-(4-chlorophenyl)-5-methyl-7-(2,3,4-trimethoxyphenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 136824280
(7R)-7-(2-chlorophenyl)-N-(4-chlorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 136842784
(7S)-N-(2-methoxyphenyl)-5-methyl-7-(2-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 1181469

Frequently Asked Questions

What is the IUPAC name of (7R)-N-(4-chloro-2,5-dimethoxyphenyl)-7-(2-fluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of (7R)-N-(4-chloro-2,5-dimethoxyphenyl)-7-(2-fluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide (CID 135880584) is (7R)-N-(4-chloro-2,5-dimethoxyphenyl)-7-(2-fluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for (7R)-N-(4-chloro-2,5-dimethoxyphenyl)-7-(2-fluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for (7R)-N-(4-chloro-2,5-dimethoxyphenyl)-7-(2-fluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide is COc1cc(NC(=O)C2=C(C)Nc3nnnn3[C@H]2c2ccccc2F)c(OC)cc1Cl.
What is the InChIKey of (7R)-N-(4-chloro-2,5-dimethoxyphenyl)-7-(2-fluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is SOAIGIDYCFHMMX-SFHVURJKSA-N. The full InChI is InChI=1S/C20H18ClFN6O3/c1-10-17(19(29)24-14-9-15(30-2)12(21)8-16(14)31-3)18(11-6-4-5-7-13(11)22)28-20(23-10)25-26-27-28/h4-9,18H,1-3H3,(H,24,29)(H,23,25,27)/t18-/m0/s1.
What are the key properties of (7R)-N-(4-chloro-2,5-dimethoxyphenyl)-7-(2-fluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide?
(7R)-N-(4-chloro-2,5-dimethoxyphenyl)-7-(2-fluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 444.85 g/mol, XLogP of 3.41, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-N-(4-chloro-2,5-dimethoxyphenyl)-7-(2-fluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135880584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).