(E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-propyl-3-quinolin-8-ylprop-2-enamide

C23H27N5O3 — CID 18144922

IUPAC(E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-propyl-3-quinolin-8-ylprop-2-enamide
SMILESCCCCn1c(N)c(N(CCC)C(=O)/C=C/c2cccc3cccnc23)c(=O)[nH]c1=O
InChIInChI=1S/C23H27N5O3/c1-3-5-15-28-21(24)20(22(30)26-23(28)31)27(14-4-2)18(29)12-11-17-9-6-8-16-10-7-13-25-19(16)17/h6-13H,3-5,14-15,24H2,1-2H3,(H,26,30,31)/b12-11+
InChIKeyFRTXJBWNHJWUTE-VAWYXSNFSA-N
MW421.50 g/mol
LogP2.92
Rot. Bonds8

About (E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-propyl-3-quinolin-8-ylprop-2-enamide

(E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-propyl-3-quinolin-8-ylprop-2-enamide (PubChem CID 18144922) has the molecular formula C23H27N5O3 and a molecular weight of 421.50 g/mol. Its IUPAC name is (E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-propyl-3-quinolin-8-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-propyl-3-quinolin-8-ylprop-2-enamide
PubChem CID18144922
Molecular FormulaC23H27N5O3
Molecular Weight421.50 g/mol
Exact Mass421.21
IUPAC Name(E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-propyl-3-quinolin-8-ylprop-2-enamide
SMILESCCCCn1c(N)c(N(CCC)C(=O)/C=C/c2cccc3cccnc23)c(=O)[nH]c1=O
InChIInChI=1S/C23H27N5O3/c1-3-5-15-28-21(24)20(22(30)26-23(28)31)27(14-4-2)18(29)12-11-17-9-6-8-16-10-7-13-25-19(16)17/h6-13H,3-5,14-15,24H2,1-2H3,(H,26,30,31)/b12-11+
InChIKeyFRTXJBWNHJWUTE-VAWYXSNFSA-N
XLogP2.92
TPSA114.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-propyl-3-quinolin-8-ylprop-2-enamide?
The IUPAC name of (E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-propyl-3-quinolin-8-ylprop-2-enamide (CID 18144922) is (E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-propyl-3-quinolin-8-ylprop-2-enamide.
What is the SMILES notation for (E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-propyl-3-quinolin-8-ylprop-2-enamide?
The canonical SMILES for (E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-propyl-3-quinolin-8-ylprop-2-enamide is CCCCn1c(N)c(N(CCC)C(=O)/C=C/c2cccc3cccnc23)c(=O)[nH]c1=O.
What is the InChIKey of (E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-propyl-3-quinolin-8-ylprop-2-enamide?
The InChIKey is FRTXJBWNHJWUTE-VAWYXSNFSA-N. The full InChI is InChI=1S/C23H27N5O3/c1-3-5-15-28-21(24)20(22(30)26-23(28)31)27(14-4-2)18(29)12-11-17-9-6-8-16-10-7-13-25-19(16)17/h6-13H,3-5,14-15,24H2,1-2H3,(H,26,30,31)/b12-11+.
What are the key properties of (E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-propyl-3-quinolin-8-ylprop-2-enamide?
(E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-propyl-3-quinolin-8-ylprop-2-enamide has a molecular weight of 421.50 g/mol, XLogP of 2.92, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-propyl-3-quinolin-8-ylprop-2-enamide is sourced from PubChem (CID 18144922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).