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

C25H29N5O6S — CID 24979253

IUPAC2-[2-[[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-benzylamino]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide
SMILESCOCCn1c(N)c(N(Cc2ccccc2)C(=O)CSCC(=O)Nc2ccc(OC)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C25H29N5O6S/c1-35-13-12-29-23(26)22(24(33)28-25(29)34)30(14-17-6-4-3-5-7-17)21(32)16-37-15-20(31)27-18-8-10-19(36-2)11-9-18/h3-11H,12-16,26H2,1-2H3,(H,27,31)(H,28,33,34)
InChIKeyPKTLRZMXSNVZLQ-UHFFFAOYSA-N
MW527.60 g/mol
LogP1.68
Rot. Bonds12

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

2-[2-[[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-benzylamino]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide (PubChem CID 24979253) has the molecular formula C25H29N5O6S and a molecular weight of 527.60 g/mol. Its IUPAC name is 2-[2-[[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-benzylamino]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[2-[[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-benzylamino]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide
PubChem CID24979253
Molecular FormulaC25H29N5O6S
Molecular Weight527.60 g/mol
Exact Mass527.18
IUPAC Name2-[2-[[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-benzylamino]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide
SMILESCOCCn1c(N)c(N(Cc2ccccc2)C(=O)CSCC(=O)Nc2ccc(OC)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C25H29N5O6S/c1-35-13-12-29-23(26)22(24(33)28-25(29)34)30(14-17-6-4-3-5-7-17)21(32)16-37-15-20(31)27-18-8-10-19(36-2)11-9-18/h3-11H,12-16,26H2,1-2H3,(H,27,31)(H,28,33,34)
InChIKeyPKTLRZMXSNVZLQ-UHFFFAOYSA-N
XLogP1.68
TPSA148.75 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.60
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-benzylamino]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide?
The IUPAC name of 2-[2-[[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-benzylamino]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide (CID 24979253) is 2-[2-[[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-benzylamino]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[2-[[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-benzylamino]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-[2-[[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-benzylamino]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide is COCCn1c(N)c(N(Cc2ccccc2)C(=O)CSCC(=O)Nc2ccc(OC)cc2)c(=O)[nH]c1=O.
What is the InChIKey of 2-[2-[[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-benzylamino]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide?
The InChIKey is PKTLRZMXSNVZLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O6S/c1-35-13-12-29-23(26)22(24(33)28-25(29)34)30(14-17-6-4-3-5-7-17)21(32)16-37-15-20(31)27-18-8-10-19(36-2)11-9-18/h3-11H,12-16,26H2,1-2H3,(H,27,31)(H,28,33,34).
What are the key properties of 2-[2-[[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-benzylamino]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide?
2-[2-[[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-benzylamino]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide has a molecular weight of 527.60 g/mol, XLogP of 1.68, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[6-amino-1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]-benzylamino]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 24979253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).