6-amino-5-[2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1-(2-methoxyethyl)pyrimidine-2,4-dione

C17H17ClN6O4S — CID 42409457

IUPAC6-amino-5-[2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1-(2-methoxyethyl)pyrimidine-2,4-dione
SMILESCOCCn1c(N)c(C(=O)CSc2nncn2-c2cccc(Cl)c2)c(=O)[nH]c1=O
InChIInChI=1S/C17H17ClN6O4S/c1-28-6-5-23-14(19)13(15(26)21-16(23)27)12(25)8-29-17-22-20-9-24(17)11-4-2-3-10(18)7-11/h2-4,7,9H,5-6,8,19H2,1H3,(H,21,26,27)
InChIKeyIAVYMDDXKNSRLA-UHFFFAOYSA-N
MW436.88 g/mol
LogP0.97
Rot. Bonds8

About 6-amino-5-[2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1-(2-methoxyethyl)pyrimidine-2,4-dione

6-amino-5-[2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1-(2-methoxyethyl)pyrimidine-2,4-dione (PubChem CID 42409457) has the molecular formula C17H17ClN6O4S and a molecular weight of 436.88 g/mol. Its IUPAC name is 6-amino-5-[2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1-(2-methoxyethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-amino-5-[2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1-(2-methoxyethyl)pyrimidine-2,4-dione
PubChem CID42409457
Molecular FormulaC17H17ClN6O4S
Molecular Weight436.88 g/mol
Exact Mass436.07
IUPAC Name6-amino-5-[2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1-(2-methoxyethyl)pyrimidine-2,4-dione
SMILESCOCCn1c(N)c(C(=O)CSc2nncn2-c2cccc(Cl)c2)c(=O)[nH]c1=O
InChIInChI=1S/C17H17ClN6O4S/c1-28-6-5-23-14(19)13(15(26)21-16(23)27)12(25)8-29-17-22-20-9-24(17)11-4-2-3-10(18)7-11/h2-4,7,9H,5-6,8,19H2,1H3,(H,21,26,27)
InChIKeyIAVYMDDXKNSRLA-UHFFFAOYSA-N
XLogP0.97
TPSA137.89 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.88
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 6-amino-5-[2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1-(2-methoxyethyl)pyrimidine-2,4-dione with MolForge

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Launch Full Analysis

Related Compounds

6-amino-5-[2-[[4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1-propylpyrimidine-2,4-dione
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CID 18227479
6-amino-5-[2-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]acetyl]-1-(2-methoxyethyl)pyrimidine-2,4-dione
CID 42348811
6-amino-1-(2-methoxyethyl)-5-[2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetyl]pyrimidine-2,4-dione
CID 24567591
6-amino-5-[2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-1-(2-methoxyethyl)pyrimidine-2,4-dione
CID 42332937
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2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methoxyphenyl)ethanone
CID 18129203
6-amino-1-cyclopropyl-5-[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrimidine-2,4-dione
CID 9360291
6-amino-5-[2-(4-ethoxyphenyl)sulfanylacetyl]-1-(2-methoxyethyl)pyrimidine-2,4-dione
CID 42089527
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methoxy-N-methylacetamide
CID 47169106
6-amino-1-(2-methoxyethyl)-5-[2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetyl]pyrimidine-2,4-dione
CID 55997545
6-amino-5-[2-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1-(2-methoxyethyl)pyrimidine-2,4-dione
CID 24565518

Frequently Asked Questions

What is the IUPAC name of 6-amino-5-[2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1-(2-methoxyethyl)pyrimidine-2,4-dione?
The IUPAC name of 6-amino-5-[2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1-(2-methoxyethyl)pyrimidine-2,4-dione (CID 42409457) is 6-amino-5-[2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1-(2-methoxyethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 6-amino-5-[2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1-(2-methoxyethyl)pyrimidine-2,4-dione?
The canonical SMILES for 6-amino-5-[2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1-(2-methoxyethyl)pyrimidine-2,4-dione is COCCn1c(N)c(C(=O)CSc2nncn2-c2cccc(Cl)c2)c(=O)[nH]c1=O.
What is the InChIKey of 6-amino-5-[2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1-(2-methoxyethyl)pyrimidine-2,4-dione?
The InChIKey is IAVYMDDXKNSRLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN6O4S/c1-28-6-5-23-14(19)13(15(26)21-16(23)27)12(25)8-29-17-22-20-9-24(17)11-4-2-3-10(18)7-11/h2-4,7,9H,5-6,8,19H2,1H3,(H,21,26,27).
What are the key properties of 6-amino-5-[2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1-(2-methoxyethyl)pyrimidine-2,4-dione?
6-amino-5-[2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1-(2-methoxyethyl)pyrimidine-2,4-dione has a molecular weight of 436.88 g/mol, XLogP of 0.97, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-[2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1-(2-methoxyethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 42409457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).