1-[[2-[(2S)-2-(5-chloro-1-benzofuran-2-yl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-3-methyl-2,4-dioxopyrimidine-5-carboxamide

C18H16ClN7O5 — CID 162426029

IUPAC1-[[2-[(2S)-2-(5-chloro-1-benzofuran-2-yl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-3-methyl-2,4-dioxopyrimidine-5-carboxamide
SMILESCn1c(=O)c(C(N)=O)cn(Cc2nnn(C[C@H](O)c3cc4cc(Cl)ccc4o3)n2)c1=O
InChIInChI=1S/C18H16ClN7O5/c1-24-17(29)11(16(20)28)6-25(18(24)30)8-15-21-23-26(22-15)7-12(27)14-5-9-4-10(19)2-3-13(9)31-14/h2-6,12,27H,7-8H2,1H3,(H2,20,28)/t12-/m0/s1
InChIKeyWWAJGDLPAFWWDL-LBPRGKRZSA-N
MW445.82 g/mol
LogP-0.19
Rot. Bonds6

About 1-[[2-[(2S)-2-(5-chloro-1-benzofuran-2-yl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-3-methyl-2,4-dioxopyrimidine-5-carboxamide

1-[[2-[(2S)-2-(5-chloro-1-benzofuran-2-yl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-3-methyl-2,4-dioxopyrimidine-5-carboxamide (PubChem CID 162426029) has the molecular formula C18H16ClN7O5 and a molecular weight of 445.82 g/mol. Its IUPAC name is 1-[[2-[(2S)-2-(5-chloro-1-benzofuran-2-yl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-3-methyl-2,4-dioxopyrimidine-5-carboxamide.

Molecular Properties

Compound Name1-[[2-[(2S)-2-(5-chloro-1-benzofuran-2-yl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-3-methyl-2,4-dioxopyrimidine-5-carboxamide
PubChem CID162426029
Molecular FormulaC18H16ClN7O5
Molecular Weight445.82 g/mol
Exact Mass445.09
IUPAC Name1-[[2-[(2S)-2-(5-chloro-1-benzofuran-2-yl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-3-methyl-2,4-dioxopyrimidine-5-carboxamide
SMILESCn1c(=O)c(C(N)=O)cn(Cc2nnn(C[C@H](O)c3cc4cc(Cl)ccc4o3)n2)c1=O
InChIInChI=1S/C18H16ClN7O5/c1-24-17(29)11(16(20)28)6-25(18(24)30)8-15-21-23-26(22-15)7-12(27)14-5-9-4-10(19)2-3-13(9)31-14/h2-6,12,27H,7-8H2,1H3,(H2,20,28)/t12-/m0/s1
InChIKeyWWAJGDLPAFWWDL-LBPRGKRZSA-N
XLogP-0.19
TPSA164.06 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.82
LogP ≤ 5-0.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-[(2S)-2-(5-chloro-1-benzofuran-2-yl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-3-methyl-2,4-dioxopyrimidine-5-carboxamide?
The IUPAC name of 1-[[2-[(2S)-2-(5-chloro-1-benzofuran-2-yl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-3-methyl-2,4-dioxopyrimidine-5-carboxamide (CID 162426029) is 1-[[2-[(2S)-2-(5-chloro-1-benzofuran-2-yl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-3-methyl-2,4-dioxopyrimidine-5-carboxamide.
What is the SMILES notation for 1-[[2-[(2S)-2-(5-chloro-1-benzofuran-2-yl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-3-methyl-2,4-dioxopyrimidine-5-carboxamide?
The canonical SMILES for 1-[[2-[(2S)-2-(5-chloro-1-benzofuran-2-yl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-3-methyl-2,4-dioxopyrimidine-5-carboxamide is Cn1c(=O)c(C(N)=O)cn(Cc2nnn(C[C@H](O)c3cc4cc(Cl)ccc4o3)n2)c1=O.
What is the InChIKey of 1-[[2-[(2S)-2-(5-chloro-1-benzofuran-2-yl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-3-methyl-2,4-dioxopyrimidine-5-carboxamide?
The InChIKey is WWAJGDLPAFWWDL-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H16ClN7O5/c1-24-17(29)11(16(20)28)6-25(18(24)30)8-15-21-23-26(22-15)7-12(27)14-5-9-4-10(19)2-3-13(9)31-14/h2-6,12,27H,7-8H2,1H3,(H2,20,28)/t12-/m0/s1.
What are the key properties of 1-[[2-[(2S)-2-(5-chloro-1-benzofuran-2-yl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-3-methyl-2,4-dioxopyrimidine-5-carboxamide?
1-[[2-[(2S)-2-(5-chloro-1-benzofuran-2-yl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-3-methyl-2,4-dioxopyrimidine-5-carboxamide has a molecular weight of 445.82 g/mol, XLogP of -0.19, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[(2S)-2-(5-chloro-1-benzofuran-2-yl)-2-hydroxyethyl]tetrazol-5-yl]methyl]-3-methyl-2,4-dioxopyrimidine-5-carboxamide is sourced from PubChem (CID 162426029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).