N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide

C23H27N5O6 — CID 24687056

IUPACN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide
SMILESC=CCN1C(=O)c2ccc(C(=O)N(CCOC)c3c(N)n(CCCC)c(=O)[nH]c3=O)cc2C1=O
InChIInChI=1S/C23H27N5O6/c1-4-6-10-27-18(24)17(19(29)25-23(27)33)26(11-12-34-3)20(30)14-7-8-15-16(13-14)22(32)28(9-5-2)21(15)31/h5,7-8,13H,2,4,6,9-12,24H2,1,3H3,(H,25,29,33)
InChIKeyFWCQUJBVPPYVQD-UHFFFAOYSA-N
MW469.50 g/mol
LogP0.99
Rot. Bonds10

About N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide

N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide (PubChem CID 24687056) has the molecular formula C23H27N5O6 and a molecular weight of 469.50 g/mol. Its IUPAC name is N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide.

Molecular Properties

Compound NameN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide
PubChem CID24687056
Molecular FormulaC23H27N5O6
Molecular Weight469.50 g/mol
Exact Mass469.20
IUPAC NameN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide
SMILESC=CCN1C(=O)c2ccc(C(=O)N(CCOC)c3c(N)n(CCCC)c(=O)[nH]c3=O)cc2C1=O
InChIInChI=1S/C23H27N5O6/c1-4-6-10-27-18(24)17(19(29)25-23(27)33)26(11-12-34-3)20(30)14-7-8-15-16(13-14)22(32)28(9-5-2)21(15)31/h5,7-8,13H,2,4,6,9-12,24H2,1,3H3,(H,25,29,33)
InChIKeyFWCQUJBVPPYVQD-UHFFFAOYSA-N
XLogP0.99
TPSA147.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.50
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(dimethylamino)-N-(2-methoxyethyl)benzamide
CID 26186064
N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-(2-methoxyethyl)-4-methylbenzamide
CID 4793993
N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-4-tert-butyl-N-(2-methoxyethyl)benzamide
CID 26291971
N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-4-ethoxy-3-methoxy-N-(2-methoxyethyl)benzamide
CID 55344791
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-3,4-difluorobenzamide
CID 30434613
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-chloro-N-(2-methoxyethyl)-5-nitrobenzamide
CID 18274242
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-2,3-dimethylbenzamide
CID 26186076
N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-4-chloro-N-(2-methoxyethyl)-3-nitrobenzamide
CID 4847773
N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-(2-methoxyethyl)thiophene-3-carboxamide
CID 39724067
(E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(4-chlorophenyl)-N-(2-methoxyethyl)prop-2-enamide
CID 26186042
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 18225199
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)cyclopentanecarboxamide
CID 26186059

Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide?
The IUPAC name of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide (CID 24687056) is N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide.
What is the SMILES notation for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide?
The canonical SMILES for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide is C=CCN1C(=O)c2ccc(C(=O)N(CCOC)c3c(N)n(CCCC)c(=O)[nH]c3=O)cc2C1=O.
What is the InChIKey of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide?
The InChIKey is FWCQUJBVPPYVQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O6/c1-4-6-10-27-18(24)17(19(29)25-23(27)33)26(11-12-34-3)20(30)14-7-8-15-16(13-14)22(32)28(9-5-2)21(15)31/h5,7-8,13H,2,4,6,9-12,24H2,1,3H3,(H,25,29,33).
What are the key properties of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide?
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide has a molecular weight of 469.50 g/mol, XLogP of 0.99, 10 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-(2-methoxyethyl)-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide is sourced from PubChem (CID 24687056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).