2-[[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl]-ethylamino]-N-tert-butylacetamide

C21H38N6O5 — CID 4858354

IUPAC2-[[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl]-ethylamino]-N-tert-butylacetamide
SMILESCCCCn1c(N)c(N(CCOC)C(=O)CN(CC)CC(=O)NC(C)(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C21H38N6O5/c1-7-9-10-27-18(22)17(19(30)23-20(27)31)26(11-12-32-6)16(29)14-25(8-2)13-15(28)24-21(3,4)5/h7-14,22H2,1-6H3,(H,24,28)(H,23,30,31)
InChIKeyBLIFXEYXIIAEAA-UHFFFAOYSA-N
MW454.57 g/mol
LogP0.13
Rot. Bonds12

About 2-[[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl]-ethylamino]-N-tert-butylacetamide

2-[[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl]-ethylamino]-N-tert-butylacetamide (PubChem CID 4858354) has the molecular formula C21H38N6O5 and a molecular weight of 454.57 g/mol. Its IUPAC name is 2-[[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl]-ethylamino]-N-tert-butylacetamide.

Molecular Properties

Compound Name2-[[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl]-ethylamino]-N-tert-butylacetamide
PubChem CID4858354
Molecular FormulaC21H38N6O5
Molecular Weight454.57 g/mol
Exact Mass454.29
IUPAC Name2-[[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl]-ethylamino]-N-tert-butylacetamide
SMILESCCCCn1c(N)c(N(CCOC)C(=O)CN(CC)CC(=O)NC(C)(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C21H38N6O5/c1-7-9-10-27-18(22)17(19(30)23-20(27)31)26(11-12-32-6)16(29)14-25(8-2)13-15(28)24-21(3,4)5/h7-14,22H2,1-6H3,(H,24,28)(H,23,30,31)
InChIKeyBLIFXEYXIIAEAA-UHFFFAOYSA-N
XLogP0.13
TPSA142.76 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 50.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl]-ethylamino]-N-tert-butylacetamide?
The IUPAC name of 2-[[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl]-ethylamino]-N-tert-butylacetamide (CID 4858354) is 2-[[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl]-ethylamino]-N-tert-butylacetamide.
What is the SMILES notation for 2-[[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl]-ethylamino]-N-tert-butylacetamide?
The canonical SMILES for 2-[[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl]-ethylamino]-N-tert-butylacetamide is CCCCn1c(N)c(N(CCOC)C(=O)CN(CC)CC(=O)NC(C)(C)C)c(=O)[nH]c1=O.
What is the InChIKey of 2-[[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl]-ethylamino]-N-tert-butylacetamide?
The InChIKey is BLIFXEYXIIAEAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N6O5/c1-7-9-10-27-18(22)17(19(30)23-20(27)31)26(11-12-32-6)16(29)14-25(8-2)13-15(28)24-21(3,4)5/h7-14,22H2,1-6H3,(H,24,28)(H,23,30,31).
What are the key properties of 2-[[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl]-ethylamino]-N-tert-butylacetamide?
2-[[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl]-ethylamino]-N-tert-butylacetamide has a molecular weight of 454.57 g/mol, XLogP of 0.13, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl]-ethylamino]-N-tert-butylacetamide is sourced from PubChem (CID 4858354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).