(7S)-7-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide

C20H19BrN6O3 — CID 1178879

IUPAC(7S)-7-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCOc1cc([C@H]2C(C(N)=O)=C(C)Nc3nnnn32)ccc1OCc1ccc(Br)cc1
InChIInChI=1S/C20H19BrN6O3/c1-11-17(19(22)28)18(27-20(23-11)24-25-26-27)13-5-8-15(16(9-13)29-2)30-10-12-3-6-14(21)7-4-12/h3-9,18H,10H2,1-2H3,(H2,22,28)(H,23,24,26)/t18-/m0/s1
InChIKeyUZUPLRIVVYIACP-SFHVURJKSA-N
MW471.32 g/mol
LogP2.80
Rot. Bonds6

About (7S)-7-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide

(7S)-7-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 1178879) has the molecular formula C20H19BrN6O3 and a molecular weight of 471.32 g/mol. Its IUPAC name is (7S)-7-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name(7S)-7-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID1178879
Molecular FormulaC20H19BrN6O3
Molecular Weight471.32 g/mol
Exact Mass470.07
IUPAC Name(7S)-7-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCOc1cc([C@H]2C(C(N)=O)=C(C)Nc3nnnn32)ccc1OCc1ccc(Br)cc1
InChIInChI=1S/C20H19BrN6O3/c1-11-17(19(22)28)18(27-20(23-11)24-25-26-27)13-5-8-15(16(9-13)29-2)30-10-12-3-6-14(21)7-4-12/h3-9,18H,10H2,1-2H3,(H2,22,28)(H,23,24,26)/t18-/m0/s1
InChIKeyUZUPLRIVVYIACP-SFHVURJKSA-N
XLogP2.80
TPSA117.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.32
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

7-[3-methoxy-4-(2-phenylethoxy)phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135826690
(7R)-7-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135912843
butyl 7-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135805780
7-(3,4-diethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 4244288
(7S)-7-(3-methoxy-4-phenylmethoxyphenyl)-5-methyl-N-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 1034053
butyl 7-[4-[(3-bromophenyl)methoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135805767
7-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-N-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135838705
cyclohexyl 7-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135792040
benzyl 7-[3-methoxy-4-(2-phenylethoxy)phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135826689
(7R)-7-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136833650
7-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]-N-(2-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135826633
methyl (7S)-7-(3,4-dimethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 694084

Frequently Asked Questions

What is the IUPAC name of (7S)-7-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of (7S)-7-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide (CID 1178879) is (7S)-7-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for (7S)-7-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for (7S)-7-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide is COc1cc([C@H]2C(C(N)=O)=C(C)Nc3nnnn32)ccc1OCc1ccc(Br)cc1.
What is the InChIKey of (7S)-7-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is UZUPLRIVVYIACP-SFHVURJKSA-N. The full InChI is InChI=1S/C20H19BrN6O3/c1-11-17(19(22)28)18(27-20(23-11)24-25-26-27)13-5-8-15(16(9-13)29-2)30-10-12-3-6-14(21)7-4-12/h3-9,18H,10H2,1-2H3,(H2,22,28)(H,23,24,26)/t18-/m0/s1.
What are the key properties of (7S)-7-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide?
(7S)-7-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 471.32 g/mol, XLogP of 2.80, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 1178879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).