1-[[2-[(2R)-2-hydroxy-2-(4-methylphenyl)ethyl]tetrazol-5-yl]methyl]-3-(2-methylpropyl)-2,4-dioxopyrimidine-5-carboxamide

C20H25N7O4 — CID 163595091

IUPAC1-[[2-[(2R)-2-hydroxy-2-(4-methylphenyl)ethyl]tetrazol-5-yl]methyl]-3-(2-methylpropyl)-2,4-dioxopyrimidine-5-carboxamide
SMILESCc1ccc([C@@H](O)Cn2nnc(Cn3cc(C(N)=O)c(=O)n(CC(C)C)c3=O)n2)cc1
InChIInChI=1S/C20H25N7O4/c1-12(2)8-26-19(30)15(18(21)29)9-25(20(26)31)11-17-22-24-27(23-17)10-16(28)14-6-4-13(3)5-7-14/h4-7,9,12,16,28H,8,10-11H2,1-3H3,(H2,21,29)/t16-/m0/s1
InChIKeyMLHRKYROJBCQBX-INIZCTEOSA-N
MW427.47 g/mol
LogP-0.16
Rot. Bonds8

About 1-[[2-[(2R)-2-hydroxy-2-(4-methylphenyl)ethyl]tetrazol-5-yl]methyl]-3-(2-methylpropyl)-2,4-dioxopyrimidine-5-carboxamide

1-[[2-[(2R)-2-hydroxy-2-(4-methylphenyl)ethyl]tetrazol-5-yl]methyl]-3-(2-methylpropyl)-2,4-dioxopyrimidine-5-carboxamide (PubChem CID 163595091) has the molecular formula C20H25N7O4 and a molecular weight of 427.47 g/mol. Its IUPAC name is 1-[[2-[(2R)-2-hydroxy-2-(4-methylphenyl)ethyl]tetrazol-5-yl]methyl]-3-(2-methylpropyl)-2,4-dioxopyrimidine-5-carboxamide.

Molecular Properties

Compound Name1-[[2-[(2R)-2-hydroxy-2-(4-methylphenyl)ethyl]tetrazol-5-yl]methyl]-3-(2-methylpropyl)-2,4-dioxopyrimidine-5-carboxamide
PubChem CID163595091
Molecular FormulaC20H25N7O4
Molecular Weight427.47 g/mol
Exact Mass427.20
IUPAC Name1-[[2-[(2R)-2-hydroxy-2-(4-methylphenyl)ethyl]tetrazol-5-yl]methyl]-3-(2-methylpropyl)-2,4-dioxopyrimidine-5-carboxamide
SMILESCc1ccc([C@@H](O)Cn2nnc(Cn3cc(C(N)=O)c(=O)n(CC(C)C)c3=O)n2)cc1
InChIInChI=1S/C20H25N7O4/c1-12(2)8-26-19(30)15(18(21)29)9-25(20(26)31)11-17-22-24-27(23-17)10-16(28)14-6-4-13(3)5-7-14/h4-7,9,12,16,28H,8,10-11H2,1-3H3,(H2,21,29)/t16-/m0/s1
InChIKeyMLHRKYROJBCQBX-INIZCTEOSA-N
XLogP-0.16
TPSA150.92 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.47
LogP ≤ 5-0.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-[(2R)-2-hydroxy-2-(4-methylphenyl)ethyl]tetrazol-5-yl]methyl]-3-(2-methylpropyl)-2,4-dioxopyrimidine-5-carboxamide?
The IUPAC name of 1-[[2-[(2R)-2-hydroxy-2-(4-methylphenyl)ethyl]tetrazol-5-yl]methyl]-3-(2-methylpropyl)-2,4-dioxopyrimidine-5-carboxamide (CID 163595091) is 1-[[2-[(2R)-2-hydroxy-2-(4-methylphenyl)ethyl]tetrazol-5-yl]methyl]-3-(2-methylpropyl)-2,4-dioxopyrimidine-5-carboxamide.
What is the SMILES notation for 1-[[2-[(2R)-2-hydroxy-2-(4-methylphenyl)ethyl]tetrazol-5-yl]methyl]-3-(2-methylpropyl)-2,4-dioxopyrimidine-5-carboxamide?
The canonical SMILES for 1-[[2-[(2R)-2-hydroxy-2-(4-methylphenyl)ethyl]tetrazol-5-yl]methyl]-3-(2-methylpropyl)-2,4-dioxopyrimidine-5-carboxamide is Cc1ccc([C@@H](O)Cn2nnc(Cn3cc(C(N)=O)c(=O)n(CC(C)C)c3=O)n2)cc1.
What is the InChIKey of 1-[[2-[(2R)-2-hydroxy-2-(4-methylphenyl)ethyl]tetrazol-5-yl]methyl]-3-(2-methylpropyl)-2,4-dioxopyrimidine-5-carboxamide?
The InChIKey is MLHRKYROJBCQBX-INIZCTEOSA-N. The full InChI is InChI=1S/C20H25N7O4/c1-12(2)8-26-19(30)15(18(21)29)9-25(20(26)31)11-17-22-24-27(23-17)10-16(28)14-6-4-13(3)5-7-14/h4-7,9,12,16,28H,8,10-11H2,1-3H3,(H2,21,29)/t16-/m0/s1.
What are the key properties of 1-[[2-[(2R)-2-hydroxy-2-(4-methylphenyl)ethyl]tetrazol-5-yl]methyl]-3-(2-methylpropyl)-2,4-dioxopyrimidine-5-carboxamide?
1-[[2-[(2R)-2-hydroxy-2-(4-methylphenyl)ethyl]tetrazol-5-yl]methyl]-3-(2-methylpropyl)-2,4-dioxopyrimidine-5-carboxamide has a molecular weight of 427.47 g/mol, XLogP of -0.16, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[(2R)-2-hydroxy-2-(4-methylphenyl)ethyl]tetrazol-5-yl]methyl]-3-(2-methylpropyl)-2,4-dioxopyrimidine-5-carboxamide is sourced from PubChem (CID 163595091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).