2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-N-benzhydryl-N-methylacetamide

C26H33N5O3 — CID 55498315

IUPAC2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-N-benzhydryl-N-methylacetamide
SMILESCCCCn1c(N)c(N(CC)CC(=O)N(C)C(c2ccccc2)c2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C26H33N5O3/c1-4-6-17-31-24(27)23(25(33)28-26(31)34)30(5-2)18-21(32)29(3)22(19-13-9-7-10-14-19)20-15-11-8-12-16-20/h7-16,22H,4-6,17-18,27H2,1-3H3,(H,28,33,34)
InChIKeyJXQPVHOOAJEODK-UHFFFAOYSA-N
MW463.58 g/mol
LogP2.99
Rot. Bonds10

About 2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-N-benzhydryl-N-methylacetamide

2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-N-benzhydryl-N-methylacetamide (PubChem CID 55498315) has the molecular formula C26H33N5O3 and a molecular weight of 463.58 g/mol. Its IUPAC name is 2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-N-benzhydryl-N-methylacetamide.

Molecular Properties

Compound Name2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-N-benzhydryl-N-methylacetamide
PubChem CID55498315
Molecular FormulaC26H33N5O3
Molecular Weight463.58 g/mol
Exact Mass463.26
IUPAC Name2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-N-benzhydryl-N-methylacetamide
SMILESCCCCn1c(N)c(N(CC)CC(=O)N(C)C(c2ccccc2)c2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C26H33N5O3/c1-4-6-17-31-24(27)23(25(33)28-26(31)34)30(5-2)18-21(32)29(3)22(19-13-9-7-10-14-19)20-15-11-8-12-16-20/h7-16,22H,4-6,17-18,27H2,1-3H3,(H,28,33,34)
InChIKeyJXQPVHOOAJEODK-UHFFFAOYSA-N
XLogP2.99
TPSA104.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-N-benzyl-N-ethylacetamide
CID 55591424
2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-benzylamino]-N-(1-phenylethyl)acetamide
CID 43061837
2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-N-[(5-chlorothiophen-2-yl)methyl]-N-methylacetamide
CID 112807489
2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-N-[(2-methylphenyl)methyl]acetamide
CID 18136980
2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-phenylacetamide
CID 51645774
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)-(3-methylbutyl)amino]-N-(2-methyl-1-phenylpropyl)acetamide
CID 55504507
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-2-(1-phenylethylamino)acetamide
CID 42913361
6-amino-1-butyl-5-[ethyl-[[4-(hydroxymethyl)phenyl]methyl]amino]pyrimidine-2,4-dione
CID 110009359
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-4-phenylbutanamide
CID 55754269
2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-benzylamino]-N-methyl-N-(1-phenylethyl)acetamide
CID 46595309
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-3-phenoxypropanamide
CID 29310095

Frequently Asked Questions

What is the IUPAC name of 2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-N-benzhydryl-N-methylacetamide?
The IUPAC name of 2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-N-benzhydryl-N-methylacetamide (CID 55498315) is 2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-N-benzhydryl-N-methylacetamide.
What is the SMILES notation for 2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-N-benzhydryl-N-methylacetamide?
The canonical SMILES for 2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-N-benzhydryl-N-methylacetamide is CCCCn1c(N)c(N(CC)CC(=O)N(C)C(c2ccccc2)c2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of 2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-N-benzhydryl-N-methylacetamide?
The InChIKey is JXQPVHOOAJEODK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O3/c1-4-6-17-31-24(27)23(25(33)28-26(31)34)30(5-2)18-21(32)29(3)22(19-13-9-7-10-14-19)20-15-11-8-12-16-20/h7-16,22H,4-6,17-18,27H2,1-3H3,(H,28,33,34).
What are the key properties of 2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-N-benzhydryl-N-methylacetamide?
2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-N-benzhydryl-N-methylacetamide has a molecular weight of 463.58 g/mol, XLogP of 2.99, 10 rotatable bonds, 2 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)-ethylamino]-N-benzhydryl-N-methylacetamide is sourced from PubChem (CID 55498315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).