3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-1-(8-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)pyrido[4,3-d]pyrimidine-2,4,7-trione

C27H23FIN5O5 — CID 58591153

IUPAC3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-1-(8-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)pyrido[4,3-d]pyrimidine-2,4,7-trione
SMILESCc1cc(-n2c(=O)n(C3CC3)c(=O)c3c(Nc4ccc(I)cc4F)n(C)c(=O)c(C)c32)cc2c1OCC(=O)N2
InChIInChI=1S/C27H23FIN5O5/c1-12-8-16(10-19-23(12)39-11-20(35)30-19)33-22-13(2)25(36)32(3)24(31-18-7-4-14(29)9-17(18)28)21(22)26(37)34(27(33)38)15-5-6-15/h4,7-10,15,31H,5-6,11H2,1-3H3,(H,30,35)
InChIKeyHKFCCXRBDAYYTQ-UHFFFAOYSA-N
MW643.41 g/mol
LogP3.62
Rot. Bonds4

About 3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-1-(8-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)pyrido[4,3-d]pyrimidine-2,4,7-trione

3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-1-(8-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)pyrido[4,3-d]pyrimidine-2,4,7-trione (PubChem CID 58591153) has the molecular formula C27H23FIN5O5 and a molecular weight of 643.41 g/mol. Its IUPAC name is 3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-1-(8-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)pyrido[4,3-d]pyrimidine-2,4,7-trione.

Molecular Properties

Compound Name3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-1-(8-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)pyrido[4,3-d]pyrimidine-2,4,7-trione
PubChem CID58591153
Molecular FormulaC27H23FIN5O5
Molecular Weight643.41 g/mol
Exact Mass643.07
IUPAC Name3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-1-(8-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)pyrido[4,3-d]pyrimidine-2,4,7-trione
SMILESCc1cc(-n2c(=O)n(C3CC3)c(=O)c3c(Nc4ccc(I)cc4F)n(C)c(=O)c(C)c32)cc2c1OCC(=O)N2
InChIInChI=1S/C27H23FIN5O5/c1-12-8-16(10-19-23(12)39-11-20(35)30-19)33-22-13(2)25(36)32(3)24(31-18-7-4-14(29)9-17(18)28)21(22)26(37)34(27(33)38)15-5-6-15/h4,7-10,15,31H,5-6,11H2,1-3H3,(H,30,35)
InChIKeyHKFCCXRBDAYYTQ-UHFFFAOYSA-N
XLogP3.62
TPSA116.36 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500643.41
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-1-(8-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)pyrido[4,3-d]pyrimidine-2,4,7-trione?
The IUPAC name of 3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-1-(8-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)pyrido[4,3-d]pyrimidine-2,4,7-trione (CID 58591153) is 3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-1-(8-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)pyrido[4,3-d]pyrimidine-2,4,7-trione.
What is the SMILES notation for 3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-1-(8-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)pyrido[4,3-d]pyrimidine-2,4,7-trione?
The canonical SMILES for 3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-1-(8-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)pyrido[4,3-d]pyrimidine-2,4,7-trione is Cc1cc(-n2c(=O)n(C3CC3)c(=O)c3c(Nc4ccc(I)cc4F)n(C)c(=O)c(C)c32)cc2c1OCC(=O)N2.
What is the InChIKey of 3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-1-(8-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)pyrido[4,3-d]pyrimidine-2,4,7-trione?
The InChIKey is HKFCCXRBDAYYTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FIN5O5/c1-12-8-16(10-19-23(12)39-11-20(35)30-19)33-22-13(2)25(36)32(3)24(31-18-7-4-14(29)9-17(18)28)21(22)26(37)34(27(33)38)15-5-6-15/h4,7-10,15,31H,5-6,11H2,1-3H3,(H,30,35).
What are the key properties of 3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-1-(8-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)pyrido[4,3-d]pyrimidine-2,4,7-trione?
3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-1-(8-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)pyrido[4,3-d]pyrimidine-2,4,7-trione has a molecular weight of 643.41 g/mol, XLogP of 3.62, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-5-(2-fluoro-4-iodoanilino)-6,8-dimethyl-1-(8-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)pyrido[4,3-d]pyrimidine-2,4,7-trione is sourced from PubChem (CID 58591153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).