[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl]-[(1R)-1-(2-chlorophenyl)ethyl]azanium

C20H29ClN5O3+ — CID 8598664

IUPAC[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl]-[(1R)-1-(2-chlorophenyl)ethyl]azanium
SMILESCCCCn1c(N)c(N(CC)C(=O)C[NH2+][C@H](C)c2ccccc2Cl)c(=O)[nH]c1=O
InChIInChI=1S/C20H28ClN5O3/c1-4-6-11-26-18(22)17(19(28)24-20(26)29)25(5-2)16(27)12-23-13(3)14-9-7-8-10-15(14)21/h7-10,13,23H,4-6,11-12,22H2,1-3H3,(H,24,28,29)/p+1/t13-/m1/s1
InChIKeyHGLMBCCAQSHFID-CYBMUJFWSA-O
MW422.94 g/mol
LogP1.25
Rot. Bonds9

About [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl]-[(1R)-1-(2-chlorophenyl)ethyl]azanium

[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl]-[(1R)-1-(2-chlorophenyl)ethyl]azanium (PubChem CID 8598664) has the molecular formula C20H29ClN5O3+ and a molecular weight of 422.94 g/mol. Its IUPAC name is [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl]-[(1R)-1-(2-chlorophenyl)ethyl]azanium.

Molecular Properties

Compound Name[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl]-[(1R)-1-(2-chlorophenyl)ethyl]azanium
PubChem CID8598664
Molecular FormulaC20H29ClN5O3+
Molecular Weight422.94 g/mol
Exact Mass422.20
IUPAC Name[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl]-[(1R)-1-(2-chlorophenyl)ethyl]azanium
SMILESCCCCn1c(N)c(N(CC)C(=O)C[NH2+][C@H](C)c2ccccc2Cl)c(=O)[nH]c1=O
InChIInChI=1S/C20H28ClN5O3/c1-4-6-11-26-18(22)17(19(28)24-20(26)29)25(5-2)16(27)12-23-13(3)14-9-7-8-10-15(14)21/h7-10,13,23H,4-6,11-12,22H2,1-3H3,(H,24,28,29)/p+1/t13-/m1/s1
InChIKeyHGLMBCCAQSHFID-CYBMUJFWSA-O
XLogP1.25
TPSA117.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.94
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl]-[(1R)-1-(2-chlorophenyl)ethyl]azanium with MolForge

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Related Compounds

[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl]-[(1R)-1-(2,4-difluorophenyl)ethyl]azanium
CID 8688278
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-4-phenylbutanamide
CID 55754269
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-(2-methylphenyl)sulfanylacetamide
CID 29310183
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-(2,5-dichlorophenoxy)-N-ethylacetamide
CID 27930614
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-(4-benzylpiperazin-1-yl)-N-ethylacetamide
CID 43012919
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-ethoxy-N-ethylbenzamide
CID 18077269
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-3-phenoxypropanamide
CID 29310095
(E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(2,3-dichlorophenyl)-N-ethylprop-2-enamide
CID 30252338
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(2,3-dichlorophenyl)-N-(2-methylpropyl)propanamide
CID 38909026
N-[3-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-3-oxopropyl]-2-chlorobenzamide
CID 24687547
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-(methylamino)acetamide
CID 18087322
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-2-(1-phenylethylamino)acetamide
CID 42913361

Frequently Asked Questions

What is the IUPAC name of [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl]-[(1R)-1-(2-chlorophenyl)ethyl]azanium?
The IUPAC name of [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl]-[(1R)-1-(2-chlorophenyl)ethyl]azanium (CID 8598664) is [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl]-[(1R)-1-(2-chlorophenyl)ethyl]azanium.
What is the SMILES notation for [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl]-[(1R)-1-(2-chlorophenyl)ethyl]azanium?
The canonical SMILES for [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl]-[(1R)-1-(2-chlorophenyl)ethyl]azanium is CCCCn1c(N)c(N(CC)C(=O)C[NH2+][C@H](C)c2ccccc2Cl)c(=O)[nH]c1=O.
What is the InChIKey of [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl]-[(1R)-1-(2-chlorophenyl)ethyl]azanium?
The InChIKey is HGLMBCCAQSHFID-CYBMUJFWSA-O. The full InChI is InChI=1S/C20H28ClN5O3/c1-4-6-11-26-18(22)17(19(28)24-20(26)29)25(5-2)16(27)12-23-13(3)14-9-7-8-10-15(14)21/h7-10,13,23H,4-6,11-12,22H2,1-3H3,(H,24,28,29)/p+1/t13-/m1/s1.
What are the key properties of [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl]-[(1R)-1-(2-chlorophenyl)ethyl]azanium?
[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl]-[(1R)-1-(2-chlorophenyl)ethyl]azanium has a molecular weight of 422.94 g/mol, XLogP of 1.25, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl]-[(1R)-1-(2-chlorophenyl)ethyl]azanium is sourced from PubChem (CID 8598664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).