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

C18H26ClN5O3S — CID 112807489

IUPAC2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-N-[(5-chlorothiophen-2-yl)methyl]-N-methylacetamide
SMILESCCCCn1c(N)c(N(CC)CC(=O)N(C)Cc2ccc(Cl)s2)c(=O)[nH]c1=O
InChIInChI=1S/C18H26ClN5O3S/c1-4-6-9-24-16(20)15(17(26)21-18(24)27)23(5-2)11-14(25)22(3)10-12-7-8-13(19)28-12/h7-8H,4-6,9-11,20H2,1-3H3,(H,21,26,27)
InChIKeyDVXLCBJAMPOHBL-UHFFFAOYSA-N
MW427.96 g/mol
LogP2.12
Rot. Bonds9

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

2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-N-[(5-chlorothiophen-2-yl)methyl]-N-methylacetamide (PubChem CID 112807489) has the molecular formula C18H26ClN5O3S and a molecular weight of 427.96 g/mol. Its IUPAC name is 2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-N-[(5-chlorothiophen-2-yl)methyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-N-[(5-chlorothiophen-2-yl)methyl]-N-methylacetamide
PubChem CID112807489
Molecular FormulaC18H26ClN5O3S
Molecular Weight427.96 g/mol
Exact Mass427.14
IUPAC Name2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-N-[(5-chlorothiophen-2-yl)methyl]-N-methylacetamide
SMILESCCCCn1c(N)c(N(CC)CC(=O)N(C)Cc2ccc(Cl)s2)c(=O)[nH]c1=O
InChIInChI=1S/C18H26ClN5O3S/c1-4-6-9-24-16(20)15(17(26)21-18(24)27)23(5-2)11-14(25)22(3)10-12-7-8-13(19)28-12/h7-8H,4-6,9-11,20H2,1-3H3,(H,21,26,27)
InChIKeyDVXLCBJAMPOHBL-UHFFFAOYSA-N
XLogP2.12
TPSA104.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.96
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-N-benzhydryl-N-methylacetamide
CID 55498315
6-amino-1-butyl-5-[ethyl-[[4-(hydroxymethyl)phenyl]methyl]amino]pyrimidine-2,4-dione
CID 110009359
2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-N-(3,5-difluorophenyl)acetamide
CID 18136988
2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-N-(3-fluorophenyl)acetamide
CID 18136953
2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-N-(2-cyclopentylpyrazol-3-yl)acetamide
CID 55499124
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)-ethylamino]-N-(thiophen-2-ylmethylcarbamoyl)acetamide
CID 24595595
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-methyl-3-thiophen-2-ylpropanamide
CID 17411815
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)-ethylamino]-N-(2,3-dihydro-1H-inden-5-yl)acetamide
CID 29467605
2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-N-cyclohexylacetamide
CID 18136948

Frequently Asked Questions

What is the IUPAC name of 2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-N-[(5-chlorothiophen-2-yl)methyl]-N-methylacetamide?
The IUPAC name of 2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-N-[(5-chlorothiophen-2-yl)methyl]-N-methylacetamide (CID 112807489) is 2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-N-[(5-chlorothiophen-2-yl)methyl]-N-methylacetamide.
What is the SMILES notation for 2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-N-[(5-chlorothiophen-2-yl)methyl]-N-methylacetamide?
The canonical SMILES for 2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-N-[(5-chlorothiophen-2-yl)methyl]-N-methylacetamide is CCCCn1c(N)c(N(CC)CC(=O)N(C)Cc2ccc(Cl)s2)c(=O)[nH]c1=O.
What is the InChIKey of 2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-N-[(5-chlorothiophen-2-yl)methyl]-N-methylacetamide?
The InChIKey is DVXLCBJAMPOHBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClN5O3S/c1-4-6-9-24-16(20)15(17(26)21-18(24)27)23(5-2)11-14(25)22(3)10-12-7-8-13(19)28-12/h7-8H,4-6,9-11,20H2,1-3H3,(H,21,26,27).
What are the key properties of 2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-N-[(5-chlorothiophen-2-yl)methyl]-N-methylacetamide?
2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-N-[(5-chlorothiophen-2-yl)methyl]-N-methylacetamide has a molecular weight of 427.96 g/mol, XLogP of 2.12, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-N-[(5-chlorothiophen-2-yl)methyl]-N-methylacetamide is sourced from PubChem (CID 112807489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).