2-[2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide

C21H29N5O5S — CID 24980501

IUPAC2-[2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide
SMILESCCCn1c(N)c(N(CCOC)C(=O)CSCC(=O)Nc2cccc(C)c2)c(=O)[nH]c1=O
InChIInChI=1S/C21H29N5O5S/c1-4-8-26-19(22)18(20(29)24-21(26)30)25(9-10-31-3)17(28)13-32-12-16(27)23-15-7-5-6-14(2)11-15/h5-7,11H,4,8-10,12-13,22H2,1-3H3,(H,23,27)(H,24,29,30)
InChIKeyUIZOLADPSCTQAJ-UHFFFAOYSA-N
MW463.56 g/mol
LogP1.19
Rot. Bonds11

About 2-[2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide

2-[2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide (PubChem CID 24980501) has the molecular formula C21H29N5O5S and a molecular weight of 463.56 g/mol. Its IUPAC name is 2-[2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide
PubChem CID24980501
Molecular FormulaC21H29N5O5S
Molecular Weight463.56 g/mol
Exact Mass463.19
IUPAC Name2-[2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide
SMILESCCCn1c(N)c(N(CCOC)C(=O)CSCC(=O)Nc2cccc(C)c2)c(=O)[nH]c1=O
InChIInChI=1S/C21H29N5O5S/c1-4-8-26-19(22)18(20(29)24-21(26)30)25(9-10-31-3)17(28)13-32-12-16(27)23-15-7-5-6-14(2)11-15/h5-7,11H,4,8-10,12-13,22H2,1-3H3,(H,23,27)(H,24,29,30)
InChIKeyUIZOLADPSCTQAJ-UHFFFAOYSA-N
XLogP1.19
TPSA139.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide?
The IUPAC name of 2-[2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide (CID 24980501) is 2-[2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide.
What is the SMILES notation for 2-[2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide?
The canonical SMILES for 2-[2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide is CCCn1c(N)c(N(CCOC)C(=O)CSCC(=O)Nc2cccc(C)c2)c(=O)[nH]c1=O.
What is the InChIKey of 2-[2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide?
The InChIKey is UIZOLADPSCTQAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O5S/c1-4-8-26-19(22)18(20(29)24-21(26)30)25(9-10-31-3)17(28)13-32-12-16(27)23-15-7-5-6-14(2)11-15/h5-7,11H,4,8-10,12-13,22H2,1-3H3,(H,23,27)(H,24,29,30).
What are the key properties of 2-[2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide?
2-[2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide has a molecular weight of 463.56 g/mol, XLogP of 1.19, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 24980501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).