1-(cyclopropylmethyl)-3-[1-(4-fluorophenyl)ethyl]-5-[(E)-N-hydroxy-C-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]carbonimidoyl]pyrimidine-2,4-dione

C28H28FN5O3 — CID 58217855

IUPAC1-(cyclopropylmethyl)-3-[1-(4-fluorophenyl)ethyl]-5-[(E)-N-hydroxy-C-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]carbonimidoyl]pyrimidine-2,4-dione
SMILESCc1cn(-c2ccc(/C(=N\O)c3cn(CC4CC4)c(=O)n(C(C)c4ccc(F)cc4)c3=O)cc2C)cn1
InChIInChI=1S/C28H28FN5O3/c1-17-12-22(8-11-25(17)33-13-18(2)30-16-33)26(31-37)24-15-32(14-20-4-5-20)28(36)34(27(24)35)19(3)21-6-9-23(29)10-7-21/h6-13,15-16,19-20,37H,4-5,14H2,1-3H3/b31-26+
InChIKeyNHTSDJVGVLMLFY-GKPLWNPISA-N
MW501.56 g/mol
LogP4.20
Rot. Bonds7

About 1-(cyclopropylmethyl)-3-[1-(4-fluorophenyl)ethyl]-5-[(E)-N-hydroxy-C-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]carbonimidoyl]pyrimidine-2,4-dione

1-(cyclopropylmethyl)-3-[1-(4-fluorophenyl)ethyl]-5-[(E)-N-hydroxy-C-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]carbonimidoyl]pyrimidine-2,4-dione (PubChem CID 58217855) has the molecular formula C28H28FN5O3 and a molecular weight of 501.56 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-3-[1-(4-fluorophenyl)ethyl]-5-[(E)-N-hydroxy-C-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]carbonimidoyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-3-[1-(4-fluorophenyl)ethyl]-5-[(E)-N-hydroxy-C-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]carbonimidoyl]pyrimidine-2,4-dione
PubChem CID58217855
Molecular FormulaC28H28FN5O3
Molecular Weight501.56 g/mol
Exact Mass501.22
IUPAC Name1-(cyclopropylmethyl)-3-[1-(4-fluorophenyl)ethyl]-5-[(E)-N-hydroxy-C-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]carbonimidoyl]pyrimidine-2,4-dione
SMILESCc1cn(-c2ccc(/C(=N\O)c3cn(CC4CC4)c(=O)n(C(C)c4ccc(F)cc4)c3=O)cc2C)cn1
InChIInChI=1S/C28H28FN5O3/c1-17-12-22(8-11-25(17)33-13-18(2)30-16-33)26(31-37)24-15-32(14-20-4-5-20)28(36)34(27(24)35)19(3)21-6-9-23(29)10-7-21/h6-13,15-16,19-20,37H,4-5,14H2,1-3H3/b31-26+
InChIKeyNHTSDJVGVLMLFY-GKPLWNPISA-N
XLogP4.20
TPSA94.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.56
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-3-[1-(4-fluorophenyl)ethyl]-5-[(E)-N-hydroxy-C-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]carbonimidoyl]pyrimidine-2,4-dione?
The IUPAC name of 1-(cyclopropylmethyl)-3-[1-(4-fluorophenyl)ethyl]-5-[(E)-N-hydroxy-C-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]carbonimidoyl]pyrimidine-2,4-dione (CID 58217855) is 1-(cyclopropylmethyl)-3-[1-(4-fluorophenyl)ethyl]-5-[(E)-N-hydroxy-C-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]carbonimidoyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-(cyclopropylmethyl)-3-[1-(4-fluorophenyl)ethyl]-5-[(E)-N-hydroxy-C-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]carbonimidoyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-(cyclopropylmethyl)-3-[1-(4-fluorophenyl)ethyl]-5-[(E)-N-hydroxy-C-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]carbonimidoyl]pyrimidine-2,4-dione is Cc1cn(-c2ccc(/C(=N\O)c3cn(CC4CC4)c(=O)n(C(C)c4ccc(F)cc4)c3=O)cc2C)cn1.
What is the InChIKey of 1-(cyclopropylmethyl)-3-[1-(4-fluorophenyl)ethyl]-5-[(E)-N-hydroxy-C-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]carbonimidoyl]pyrimidine-2,4-dione?
The InChIKey is NHTSDJVGVLMLFY-GKPLWNPISA-N. The full InChI is InChI=1S/C28H28FN5O3/c1-17-12-22(8-11-25(17)33-13-18(2)30-16-33)26(31-37)24-15-32(14-20-4-5-20)28(36)34(27(24)35)19(3)21-6-9-23(29)10-7-21/h6-13,15-16,19-20,37H,4-5,14H2,1-3H3/b31-26+.
What are the key properties of 1-(cyclopropylmethyl)-3-[1-(4-fluorophenyl)ethyl]-5-[(E)-N-hydroxy-C-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]carbonimidoyl]pyrimidine-2,4-dione?
1-(cyclopropylmethyl)-3-[1-(4-fluorophenyl)ethyl]-5-[(E)-N-hydroxy-C-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]carbonimidoyl]pyrimidine-2,4-dione has a molecular weight of 501.56 g/mol, XLogP of 4.20, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-3-[1-(4-fluorophenyl)ethyl]-5-[(E)-N-hydroxy-C-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]carbonimidoyl]pyrimidine-2,4-dione is sourced from PubChem (CID 58217855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).