N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2,3,4,5-tetrafluoro-N-[(2-methoxyphenyl)methyl]benzamide

C23H22F4N4O4 — CID 26206422

IUPACN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2,3,4,5-tetrafluoro-N-[(2-methoxyphenyl)methyl]benzamide
SMILESCCCCn1c(N)c(N(Cc2ccccc2OC)C(=O)c2cc(F)c(F)c(F)c2F)c(=O)[nH]c1=O
InChIInChI=1S/C23H22F4N4O4/c1-3-4-9-30-20(28)19(21(32)29-23(30)34)31(11-12-7-5-6-8-15(12)35-2)22(33)13-10-14(24)17(26)18(27)16(13)25/h5-8,10H,3-4,9,11,28H2,1-2H3,(H,29,32,34)
InChIKeyIWVKWCHVSDVAES-UHFFFAOYSA-N
MW494.45 g/mol
LogP3.33
Rot. Bonds8

About N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2,3,4,5-tetrafluoro-N-[(2-methoxyphenyl)methyl]benzamide

N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2,3,4,5-tetrafluoro-N-[(2-methoxyphenyl)methyl]benzamide (PubChem CID 26206422) has the molecular formula C23H22F4N4O4 and a molecular weight of 494.45 g/mol. Its IUPAC name is N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2,3,4,5-tetrafluoro-N-[(2-methoxyphenyl)methyl]benzamide.

Molecular Properties

Compound NameN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2,3,4,5-tetrafluoro-N-[(2-methoxyphenyl)methyl]benzamide
PubChem CID26206422
Molecular FormulaC23H22F4N4O4
Molecular Weight494.45 g/mol
Exact Mass494.16
IUPAC NameN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2,3,4,5-tetrafluoro-N-[(2-methoxyphenyl)methyl]benzamide
SMILESCCCCn1c(N)c(N(Cc2ccccc2OC)C(=O)c2cc(F)c(F)c(F)c2F)c(=O)[nH]c1=O
InChIInChI=1S/C23H22F4N4O4/c1-3-4-9-30-20(28)19(21(32)29-23(30)34)31(11-12-7-5-6-8-15(12)35-2)22(33)13-10-14(24)17(26)18(27)16(13)25/h5-8,10H,3-4,9,11,28H2,1-2H3,(H,29,32,34)
InChIKeyIWVKWCHVSDVAES-UHFFFAOYSA-N
XLogP3.33
TPSA110.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.45
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-methoxy-N-[(2-methoxyphenyl)methyl]benzamide
CID 26206430
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-4-fluoro-N-[(2-methoxyphenyl)methyl]benzamide
CID 2683038
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-[(2-methoxyphenyl)methyl]-4-methylbenzamide
CID 4828554
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-[(2-methoxyphenyl)methyl]-5-methylthiophene-2-carboxamide
CID 26206434
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-chloro-N-[(2-methoxyphenyl)methyl]benzamide
CID 4828613
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-[(2-methoxyphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 27845680
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-(2-methoxyphenyl)-N-propylacetamide
CID 8839015
(E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(3-chlorophenyl)-N-[(2-methoxyphenyl)methyl]prop-2-enamide
CID 31494741
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-cyclohexyl-N-[(2-methoxyphenyl)methyl]propanamide
CID 42999978
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-[(2-methoxyphenyl)methyl]-4-thiophen-2-ylbutanamide
CID 26206386
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-[(2-methoxyphenyl)methyl]-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
CID 43038255
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-methoxy-N-(3-methylbutyl)benzamide
CID 26185350

Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2,3,4,5-tetrafluoro-N-[(2-methoxyphenyl)methyl]benzamide?
The IUPAC name of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2,3,4,5-tetrafluoro-N-[(2-methoxyphenyl)methyl]benzamide (CID 26206422) is N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2,3,4,5-tetrafluoro-N-[(2-methoxyphenyl)methyl]benzamide.
What is the SMILES notation for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2,3,4,5-tetrafluoro-N-[(2-methoxyphenyl)methyl]benzamide?
The canonical SMILES for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2,3,4,5-tetrafluoro-N-[(2-methoxyphenyl)methyl]benzamide is CCCCn1c(N)c(N(Cc2ccccc2OC)C(=O)c2cc(F)c(F)c(F)c2F)c(=O)[nH]c1=O.
What is the InChIKey of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2,3,4,5-tetrafluoro-N-[(2-methoxyphenyl)methyl]benzamide?
The InChIKey is IWVKWCHVSDVAES-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F4N4O4/c1-3-4-9-30-20(28)19(21(32)29-23(30)34)31(11-12-7-5-6-8-15(12)35-2)22(33)13-10-14(24)17(26)18(27)16(13)25/h5-8,10H,3-4,9,11,28H2,1-2H3,(H,29,32,34).
What are the key properties of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2,3,4,5-tetrafluoro-N-[(2-methoxyphenyl)methyl]benzamide?
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2,3,4,5-tetrafluoro-N-[(2-methoxyphenyl)methyl]benzamide has a molecular weight of 494.45 g/mol, XLogP of 3.33, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2,3,4,5-tetrafluoro-N-[(2-methoxyphenyl)methyl]benzamide is sourced from PubChem (CID 26206422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).