[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 2-(4-chlorophenoxy)propanoate

C22H29ClN4O7 — CID 24980114

IUPAC[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 2-(4-chlorophenoxy)propanoate
SMILESCCCCn1c(N)c(N(CCOC)C(=O)COC(=O)C(C)Oc2ccc(Cl)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C22H29ClN4O7/c1-4-5-10-27-19(24)18(20(29)25-22(27)31)26(11-12-32-3)17(28)13-33-21(30)14(2)34-16-8-6-15(23)7-9-16/h6-9,14H,4-5,10-13,24H2,1-3H3,(H,25,29,31)
InChIKeyUCVRHOROUDAQJY-UHFFFAOYSA-N
MW496.95 g/mol
LogP1.56
Rot. Bonds12

About [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 2-(4-chlorophenoxy)propanoate

[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 2-(4-chlorophenoxy)propanoate (PubChem CID 24980114) has the molecular formula C22H29ClN4O7 and a molecular weight of 496.95 g/mol. Its IUPAC name is [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 2-(4-chlorophenoxy)propanoate.

Molecular Properties

Compound Name[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 2-(4-chlorophenoxy)propanoate
PubChem CID24980114
Molecular FormulaC22H29ClN4O7
Molecular Weight496.95 g/mol
Exact Mass496.17
IUPAC Name[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 2-(4-chlorophenoxy)propanoate
SMILESCCCCn1c(N)c(N(CCOC)C(=O)COC(=O)C(C)Oc2ccc(Cl)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C22H29ClN4O7/c1-4-5-10-27-19(24)18(20(29)25-22(27)31)26(11-12-32-3)17(28)13-33-21(30)14(2)34-16-8-6-15(23)7-9-16/h6-9,14H,4-5,10-13,24H2,1-3H3,(H,25,29,31)
InChIKeyUCVRHOROUDAQJY-UHFFFAOYSA-N
XLogP1.56
TPSA145.95 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.95
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 2-(4-chlorophenoxy)propanoate?
The IUPAC name of [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 2-(4-chlorophenoxy)propanoate (CID 24980114) is [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 2-(4-chlorophenoxy)propanoate.
What is the SMILES notation for [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 2-(4-chlorophenoxy)propanoate?
The canonical SMILES for [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 2-(4-chlorophenoxy)propanoate is CCCCn1c(N)c(N(CCOC)C(=O)COC(=O)C(C)Oc2ccc(Cl)cc2)c(=O)[nH]c1=O.
What is the InChIKey of [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 2-(4-chlorophenoxy)propanoate?
The InChIKey is UCVRHOROUDAQJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN4O7/c1-4-5-10-27-19(24)18(20(29)25-22(27)31)26(11-12-32-3)17(28)13-33-21(30)14(2)34-16-8-6-15(23)7-9-16/h6-9,14H,4-5,10-13,24H2,1-3H3,(H,25,29,31).
What are the key properties of [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 2-(4-chlorophenoxy)propanoate?
[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 2-(4-chlorophenoxy)propanoate has a molecular weight of 496.95 g/mol, XLogP of 1.56, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 2-(4-chlorophenoxy)propanoate is sourced from PubChem (CID 24980114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).