2-[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide

C23H33N5O5S — CID 24980177

IUPAC2-[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide
SMILESCCCCn1c(N)c(N(CC(C)C)C(=O)CSCC(=O)Nc2ccc(OC)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C23H33N5O5S/c1-5-6-11-27-21(24)20(22(31)26-23(27)32)28(12-15(2)3)19(30)14-34-13-18(29)25-16-7-9-17(33-4)10-8-16/h7-10,15H,5-6,11-14,24H2,1-4H3,(H,25,29)(H,26,31,32)
InChIKeyBWOFURMKRZRTGV-UHFFFAOYSA-N
MW491.61 g/mol
LogP2.29
Rot. Bonds12

About 2-[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide

2-[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide (PubChem CID 24980177) has the molecular formula C23H33N5O5S and a molecular weight of 491.61 g/mol. Its IUPAC name is 2-[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide
PubChem CID24980177
Molecular FormulaC23H33N5O5S
Molecular Weight491.61 g/mol
Exact Mass491.22
IUPAC Name2-[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide
SMILESCCCCn1c(N)c(N(CC(C)C)C(=O)CSCC(=O)Nc2ccc(OC)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C23H33N5O5S/c1-5-6-11-27-21(24)20(22(31)26-23(27)32)28(12-15(2)3)19(30)14-34-13-18(29)25-16-7-9-17(33-4)10-8-16/h7-10,15H,5-6,11-14,24H2,1-4H3,(H,25,29)(H,26,31,32)
InChIKeyBWOFURMKRZRTGV-UHFFFAOYSA-N
XLogP2.29
TPSA139.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.61
LogP ≤ 52.29
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-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide?
The IUPAC name of 2-[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide (CID 24980177) is 2-[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide is CCCCn1c(N)c(N(CC(C)C)C(=O)CSCC(=O)Nc2ccc(OC)cc2)c(=O)[nH]c1=O.
What is the InChIKey of 2-[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide?
The InChIKey is BWOFURMKRZRTGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O5S/c1-5-6-11-27-21(24)20(22(31)26-23(27)32)28(12-15(2)3)19(30)14-34-13-18(29)25-16-7-9-17(33-4)10-8-16/h7-10,15H,5-6,11-14,24H2,1-4H3,(H,25,29)(H,26,31,32).
What are the key properties of 2-[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide?
2-[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide has a molecular weight of 491.61 g/mol, XLogP of 2.29, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 24980177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).