N-[3-[5-(2-fluoro-4-iodoanilino)-2-hydroxy-3-(4-hydroxybutyl)-6,8-dimethyl-4,7-dioxo-2H-pyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide

C27H29FIN5O5 — CID 146528032

IUPACN-[3-[5-(2-fluoro-4-iodoanilino)-2-hydroxy-3-(4-hydroxybutyl)-6,8-dimethyl-4,7-dioxo-2H-pyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(N2c3c(c(Nc4ccc(I)cc4F)n(C)c(=O)c3C)C(=O)N(CCCCO)C2O)c1
InChIInChI=1S/C27H29FIN5O5/c1-15-23-22(24(32(3)25(15)37)31-21-10-9-17(29)13-20(21)28)26(38)33(11-4-5-12-35)27(39)34(23)19-8-6-7-18(14-19)30-16(2)36/h6-10,13-14,27,31,35,39H,4-5,11-12H2,1-3H3,(H,30,36)
InChIKeyMOSGXQLZUIJDNE-UHFFFAOYSA-N
MW649.46 g/mol
LogP3.78
Rot. Bonds8

About N-[3-[5-(2-fluoro-4-iodoanilino)-2-hydroxy-3-(4-hydroxybutyl)-6,8-dimethyl-4,7-dioxo-2H-pyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide

N-[3-[5-(2-fluoro-4-iodoanilino)-2-hydroxy-3-(4-hydroxybutyl)-6,8-dimethyl-4,7-dioxo-2H-pyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide (PubChem CID 146528032) has the molecular formula C27H29FIN5O5 and a molecular weight of 649.46 g/mol. Its IUPAC name is N-[3-[5-(2-fluoro-4-iodoanilino)-2-hydroxy-3-(4-hydroxybutyl)-6,8-dimethyl-4,7-dioxo-2H-pyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[5-(2-fluoro-4-iodoanilino)-2-hydroxy-3-(4-hydroxybutyl)-6,8-dimethyl-4,7-dioxo-2H-pyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide
PubChem CID146528032
Molecular FormulaC27H29FIN5O5
Molecular Weight649.46 g/mol
Exact Mass649.12
IUPAC NameN-[3-[5-(2-fluoro-4-iodoanilino)-2-hydroxy-3-(4-hydroxybutyl)-6,8-dimethyl-4,7-dioxo-2H-pyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(N2c3c(c(Nc4ccc(I)cc4F)n(C)c(=O)c3C)C(=O)N(CCCCO)C2O)c1
InChIInChI=1S/C27H29FIN5O5/c1-15-23-22(24(32(3)25(15)37)31-21-10-9-17(29)13-20(21)28)26(38)33(11-4-5-12-35)27(39)34(23)19-8-6-7-18(14-19)30-16(2)36/h6-10,13-14,27,31,35,39H,4-5,11-12H2,1-3H3,(H,30,36)
InChIKeyMOSGXQLZUIJDNE-UHFFFAOYSA-N
XLogP3.78
TPSA127.14 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500649.46
LogP ≤ 53.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(2-fluoro-4-iodoanilino)-2-hydroxy-3-(4-hydroxybutyl)-6,8-dimethyl-4,7-dioxo-2H-pyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide?
The IUPAC name of N-[3-[5-(2-fluoro-4-iodoanilino)-2-hydroxy-3-(4-hydroxybutyl)-6,8-dimethyl-4,7-dioxo-2H-pyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide (CID 146528032) is N-[3-[5-(2-fluoro-4-iodoanilino)-2-hydroxy-3-(4-hydroxybutyl)-6,8-dimethyl-4,7-dioxo-2H-pyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide.
What is the SMILES notation for N-[3-[5-(2-fluoro-4-iodoanilino)-2-hydroxy-3-(4-hydroxybutyl)-6,8-dimethyl-4,7-dioxo-2H-pyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide?
The canonical SMILES for N-[3-[5-(2-fluoro-4-iodoanilino)-2-hydroxy-3-(4-hydroxybutyl)-6,8-dimethyl-4,7-dioxo-2H-pyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide is CC(=O)Nc1cccc(N2c3c(c(Nc4ccc(I)cc4F)n(C)c(=O)c3C)C(=O)N(CCCCO)C2O)c1.
What is the InChIKey of N-[3-[5-(2-fluoro-4-iodoanilino)-2-hydroxy-3-(4-hydroxybutyl)-6,8-dimethyl-4,7-dioxo-2H-pyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide?
The InChIKey is MOSGXQLZUIJDNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FIN5O5/c1-15-23-22(24(32(3)25(15)37)31-21-10-9-17(29)13-20(21)28)26(38)33(11-4-5-12-35)27(39)34(23)19-8-6-7-18(14-19)30-16(2)36/h6-10,13-14,27,31,35,39H,4-5,11-12H2,1-3H3,(H,30,36).
What are the key properties of N-[3-[5-(2-fluoro-4-iodoanilino)-2-hydroxy-3-(4-hydroxybutyl)-6,8-dimethyl-4,7-dioxo-2H-pyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide?
N-[3-[5-(2-fluoro-4-iodoanilino)-2-hydroxy-3-(4-hydroxybutyl)-6,8-dimethyl-4,7-dioxo-2H-pyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide has a molecular weight of 649.46 g/mol, XLogP of 3.78, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-(2-fluoro-4-iodoanilino)-2-hydroxy-3-(4-hydroxybutyl)-6,8-dimethyl-4,7-dioxo-2H-pyrido[4,3-d]pyrimidin-1-yl]phenyl]acetamide is sourced from PubChem (CID 146528032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).