N-[4-[[1-[(4-fluorophenyl)methyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]phenyl]acetamide

C20H17FN4O4 — CID 3337238

IUPACN-[4-[[1-[(4-fluorophenyl)methyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(/N=C/c2c(O)n(Cc3ccc(F)cc3)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C20H17FN4O4/c1-12(26)23-16-8-6-15(7-9-16)22-10-17-18(27)24-20(29)25(19(17)28)11-13-2-4-14(21)5-3-13/h2-10,28H,11H2,1H3,(H,23,26)(H,24,27,29)/b22-10+
InChIKeyRFGRRYRZXMVLBN-LSHDLFTRSA-N
MW396.38 g/mol
LogP2.14
Rot. Bonds5

About N-[4-[[1-[(4-fluorophenyl)methyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]phenyl]acetamide

N-[4-[[1-[(4-fluorophenyl)methyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]phenyl]acetamide (PubChem CID 3337238) has the molecular formula C20H17FN4O4 and a molecular weight of 396.38 g/mol. Its IUPAC name is N-[4-[[1-[(4-fluorophenyl)methyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[1-[(4-fluorophenyl)methyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]phenyl]acetamide
PubChem CID3337238
Molecular FormulaC20H17FN4O4
Molecular Weight396.38 g/mol
Exact Mass396.12
IUPAC NameN-[4-[[1-[(4-fluorophenyl)methyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(/N=C/c2c(O)n(Cc3ccc(F)cc3)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C20H17FN4O4/c1-12(26)23-16-8-6-15(7-9-16)22-10-17-18(27)24-20(29)25(19(17)28)11-13-2-4-14(21)5-3-13/h2-10,28H,11H2,1H3,(H,23,26)(H,24,27,29)/b22-10+
InChIKeyRFGRRYRZXMVLBN-LSHDLFTRSA-N
XLogP2.14
TPSA116.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.38
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[1-[(4-fluorophenyl)methyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]phenyl]acetamide?
The IUPAC name of N-[4-[[1-[(4-fluorophenyl)methyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]phenyl]acetamide (CID 3337238) is N-[4-[[1-[(4-fluorophenyl)methyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]phenyl]acetamide.
What is the SMILES notation for N-[4-[[1-[(4-fluorophenyl)methyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]phenyl]acetamide?
The canonical SMILES for N-[4-[[1-[(4-fluorophenyl)methyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]phenyl]acetamide is CC(=O)Nc1ccc(/N=C/c2c(O)n(Cc3ccc(F)cc3)c(=O)[nH]c2=O)cc1.
What is the InChIKey of N-[4-[[1-[(4-fluorophenyl)methyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]phenyl]acetamide?
The InChIKey is RFGRRYRZXMVLBN-LSHDLFTRSA-N. The full InChI is InChI=1S/C20H17FN4O4/c1-12(26)23-16-8-6-15(7-9-16)22-10-17-18(27)24-20(29)25(19(17)28)11-13-2-4-14(21)5-3-13/h2-10,28H,11H2,1H3,(H,23,26)(H,24,27,29)/b22-10+.
What are the key properties of N-[4-[[1-[(4-fluorophenyl)methyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]phenyl]acetamide?
N-[4-[[1-[(4-fluorophenyl)methyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]phenyl]acetamide has a molecular weight of 396.38 g/mol, XLogP of 2.14, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[1-[(4-fluorophenyl)methyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]phenyl]acetamide is sourced from PubChem (CID 3337238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).