2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-benzylamino]-N-(1-phenylethyl)acetamide

C25H31N5O3 — CID 43061837

IUPAC2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-benzylamino]-N-(1-phenylethyl)acetamide
SMILESCCCCn1c(N)c(N(CC(=O)NC(C)c2ccccc2)Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C25H31N5O3/c1-3-4-15-30-23(26)22(24(32)28-25(30)33)29(16-19-11-7-5-8-12-19)17-21(31)27-18(2)20-13-9-6-10-14-20/h5-14,18H,3-4,15-17,26H2,1-2H3,(H,27,31)(H,28,32,33)
InChIKeyXGRIFHNUFRUHMW-UHFFFAOYSA-N
MW449.56 g/mol
LogP2.80
Rot. Bonds10

About 2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-benzylamino]-N-(1-phenylethyl)acetamide

2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-benzylamino]-N-(1-phenylethyl)acetamide (PubChem CID 43061837) has the molecular formula C25H31N5O3 and a molecular weight of 449.56 g/mol. Its IUPAC name is 2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-benzylamino]-N-(1-phenylethyl)acetamide.

Molecular Properties

Compound Name2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-benzylamino]-N-(1-phenylethyl)acetamide
PubChem CID43061837
Molecular FormulaC25H31N5O3
Molecular Weight449.56 g/mol
Exact Mass449.24
IUPAC Name2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-benzylamino]-N-(1-phenylethyl)acetamide
SMILESCCCCn1c(N)c(N(CC(=O)NC(C)c2ccccc2)Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C25H31N5O3/c1-3-4-15-30-23(26)22(24(32)28-25(30)33)29(16-19-11-7-5-8-12-19)17-21(31)27-18(2)20-13-9-6-10-14-20/h5-14,18H,3-4,15-17,26H2,1-2H3,(H,27,31)(H,28,32,33)
InChIKeyXGRIFHNUFRUHMW-UHFFFAOYSA-N
XLogP2.80
TPSA113.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.56
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(3-methylbutyl)amino]-N-(2-methyl-1-phenylpropyl)acetamide
CID 55504507
2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-methylamino]-N-(1,2-diphenylethyl)acetamide
CID 55499880
2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-benzylamino]-N-[(2-fluorophenyl)methyl]acetamide
CID 30871126
1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-benzyl-3-propan-2-ylthiourea
CID 9093761
2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-N-(2-methyl-1-phenylpropyl)acetamide
CID 55504769
2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-benzylamino]-N-[(4-methoxyphenyl)methyl]acetamide
CID 34651789
3-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-benzylamino]-N-carbamoylpropanamide
CID 30891861
2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-benzylamino]-N-[4-(difluoromethoxy)phenyl]acetamide
CID 30871046
ethyl 4-[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-benzylamino]acetyl]piperazine-1-carboxylate
CID 34651964
2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-benzylamino]-N-(2-thiophen-2-ylethyl)acetamide
CID 30871118
2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-benzylamino]-N-(2-chloro-4-methylphenyl)acetamide
CID 34651452
2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-N-benzyl-N-ethylacetamide
CID 55591424

Frequently Asked Questions

What is the IUPAC name of 2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-benzylamino]-N-(1-phenylethyl)acetamide?
The IUPAC name of 2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-benzylamino]-N-(1-phenylethyl)acetamide (CID 43061837) is 2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-benzylamino]-N-(1-phenylethyl)acetamide.
What is the SMILES notation for 2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-benzylamino]-N-(1-phenylethyl)acetamide?
The canonical SMILES for 2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-benzylamino]-N-(1-phenylethyl)acetamide is CCCCn1c(N)c(N(CC(=O)NC(C)c2ccccc2)Cc2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of 2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-benzylamino]-N-(1-phenylethyl)acetamide?
The InChIKey is XGRIFHNUFRUHMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O3/c1-3-4-15-30-23(26)22(24(32)28-25(30)33)29(16-19-11-7-5-8-12-19)17-21(31)27-18(2)20-13-9-6-10-14-20/h5-14,18H,3-4,15-17,26H2,1-2H3,(H,27,31)(H,28,32,33).
What are the key properties of 2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-benzylamino]-N-(1-phenylethyl)acetamide?
2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-benzylamino]-N-(1-phenylethyl)acetamide has a molecular weight of 449.56 g/mol, XLogP of 2.80, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-benzylamino]-N-(1-phenylethyl)acetamide is sourced from PubChem (CID 43061837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).