N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide

C27H39N5O6 — CID 24981804

IUPACN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
SMILESCCCCN(C(=O)C1CC(=O)N(CCc2ccc(OC)c(OC)c2)C1)c1c(N)n(CCCC)c(=O)[nH]c1=O
InChIInChI=1S/C27H39N5O6/c1-5-7-12-31(23-24(28)32(13-8-6-2)27(36)29-25(23)34)26(35)19-16-22(33)30(17-19)14-11-18-9-10-20(37-3)21(15-18)38-4/h9-10,15,19H,5-8,11-14,16-17,28H2,1-4H3,(H,29,34,36)
InChIKeyPEQVAKRZPPOVQU-UHFFFAOYSA-N
MW529.64 g/mol
LogP2.16
Rot. Bonds13

About N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide

N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 24981804) has the molecular formula C27H39N5O6 and a molecular weight of 529.64 g/mol. Its IUPAC name is N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID24981804
Molecular FormulaC27H39N5O6
Molecular Weight529.64 g/mol
Exact Mass529.29
IUPAC NameN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
SMILESCCCCN(C(=O)C1CC(=O)N(CCc2ccc(OC)c(OC)c2)C1)c1c(N)n(CCCC)c(=O)[nH]c1=O
InChIInChI=1S/C27H39N5O6/c1-5-7-12-31(23-24(28)32(13-8-6-2)27(36)29-25(23)34)26(35)19-16-22(33)30(17-19)14-11-18-9-10-20(37-3)21(15-18)38-4/h9-10,15,19H,5-8,11-14,16-17,28H2,1-4H3,(H,29,34,36)
InChIKeyPEQVAKRZPPOVQU-UHFFFAOYSA-N
XLogP2.16
TPSA139.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.64
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide (CID 24981804) is N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide is CCCCN(C(=O)C1CC(=O)N(CCc2ccc(OC)c(OC)c2)C1)c1c(N)n(CCCC)c(=O)[nH]c1=O.
What is the InChIKey of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is PEQVAKRZPPOVQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N5O6/c1-5-7-12-31(23-24(28)32(13-8-6-2)27(36)29-25(23)34)26(35)19-16-22(33)30(17-19)14-11-18-9-10-20(37-3)21(15-18)38-4/h9-10,15,19H,5-8,11-14,16-17,28H2,1-4H3,(H,29,34,36).
What are the key properties of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide?
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 529.64 g/mol, XLogP of 2.16, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 24981804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).