2-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-propylamino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide

C25H29N5O4S — CID 24817031

IUPAC2-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-propylamino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide
SMILESCCCN(C(=O)CSCC(=O)Nc1cccc(C)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C25H29N5O4S/c1-3-12-29(21(32)16-35-15-20(31)27-19-11-7-8-17(2)13-19)22-23(26)30(25(34)28-24(22)33)14-18-9-5-4-6-10-18/h4-11,13H,3,12,14-16,26H2,1-2H3,(H,27,31)(H,28,33,34)
InChIKeyVKNCFAIWMHFLDN-UHFFFAOYSA-N
MW495.61 g/mol
LogP2.59
Rot. Bonds10

About 2-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-propylamino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide

2-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-propylamino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide (PubChem CID 24817031) has the molecular formula C25H29N5O4S and a molecular weight of 495.61 g/mol. Its IUPAC name is 2-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-propylamino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-propylamino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide
PubChem CID24817031
Molecular FormulaC25H29N5O4S
Molecular Weight495.61 g/mol
Exact Mass495.19
IUPAC Name2-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-propylamino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide
SMILESCCCN(C(=O)CSCC(=O)Nc1cccc(C)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C25H29N5O4S/c1-3-12-29(21(32)16-35-15-20(31)27-19-11-7-8-17(2)13-19)22-23(26)30(25(34)28-24(22)33)14-18-9-5-4-6-10-18/h4-11,13H,3,12,14-16,26H2,1-2H3,(H,27,31)(H,28,33,34)
InChIKeyVKNCFAIWMHFLDN-UHFFFAOYSA-N
XLogP2.59
TPSA130.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.61
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-propylamino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide?
The IUPAC name of 2-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-propylamino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide (CID 24817031) is 2-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-propylamino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide.
What is the SMILES notation for 2-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-propylamino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide?
The canonical SMILES for 2-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-propylamino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide is CCCN(C(=O)CSCC(=O)Nc1cccc(C)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of 2-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-propylamino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide?
The InChIKey is VKNCFAIWMHFLDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O4S/c1-3-12-29(21(32)16-35-15-20(31)27-19-11-7-8-17(2)13-19)22-23(26)30(25(34)28-24(22)33)14-18-9-5-4-6-10-18/h4-11,13H,3,12,14-16,26H2,1-2H3,(H,27,31)(H,28,33,34).
What are the key properties of 2-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-propylamino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide?
2-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-propylamino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide has a molecular weight of 495.61 g/mol, XLogP of 2.59, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-propylamino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 24817031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).