2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-methylamino]-N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]acetamide

C25H30FN7O3 — CID 55500349

IUPAC2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-methylamino]-N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]acetamide
SMILESCCCCn1c(N)c(N(C)CC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccc(F)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C25H30FN7O3/c1-5-6-11-32-22(28)21(24(35)30-25(32)36)31(4)14-20(34)29-23-19(12-27)15(2)16(3)33(23)13-17-7-9-18(26)10-8-17/h7-10H,5-6,11,13-14,28H2,1-4H3,(H,29,34)(H,30,35,36)
InChIKeyZIFTXWSOWZQPFO-UHFFFAOYSA-N
MW495.56 g/mol
LogP2.47
Rot. Bonds9

About 2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-methylamino]-N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]acetamide

2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-methylamino]-N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]acetamide (PubChem CID 55500349) has the molecular formula C25H30FN7O3 and a molecular weight of 495.56 g/mol. Its IUPAC name is 2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-methylamino]-N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]acetamide.

Molecular Properties

Compound Name2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-methylamino]-N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]acetamide
PubChem CID55500349
Molecular FormulaC25H30FN7O3
Molecular Weight495.56 g/mol
Exact Mass495.24
IUPAC Name2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-methylamino]-N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]acetamide
SMILESCCCCn1c(N)c(N(C)CC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccc(F)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C25H30FN7O3/c1-5-6-11-32-22(28)21(24(35)30-25(32)36)31(4)14-20(34)29-23-19(12-27)15(2)16(3)33(23)13-17-7-9-18(26)10-8-17/h7-10H,5-6,11,13-14,28H2,1-4H3,(H,29,34)(H,30,35,36)
InChIKeyZIFTXWSOWZQPFO-UHFFFAOYSA-N
XLogP2.47
TPSA141.94 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.56
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-methylamino]-N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]acetamide?
The IUPAC name of 2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-methylamino]-N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]acetamide (CID 55500349) is 2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-methylamino]-N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]acetamide.
What is the SMILES notation for 2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-methylamino]-N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]acetamide?
The canonical SMILES for 2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-methylamino]-N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]acetamide is CCCCn1c(N)c(N(C)CC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccc(F)cc2)c(=O)[nH]c1=O.
What is the InChIKey of 2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-methylamino]-N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]acetamide?
The InChIKey is ZIFTXWSOWZQPFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN7O3/c1-5-6-11-32-22(28)21(24(35)30-25(32)36)31(4)14-20(34)29-23-19(12-27)15(2)16(3)33(23)13-17-7-9-18(26)10-8-17/h7-10H,5-6,11,13-14,28H2,1-4H3,(H,29,34)(H,30,35,36).
What are the key properties of 2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-methylamino]-N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]acetamide?
2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-methylamino]-N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]acetamide has a molecular weight of 495.56 g/mol, XLogP of 2.47, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-methylamino]-N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]acetamide is sourced from PubChem (CID 55500349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).