[3-[2-amino-6-(4-hydroxybutyl)pyrimidin-4-yl]-4-phenylmethoxyphenyl]-(2-fluoro-4-methylphenyl)methanone

C29H28FN3O3 — CID 91454591

IUPAC[3-[2-amino-6-(4-hydroxybutyl)pyrimidin-4-yl]-4-phenylmethoxyphenyl]-(2-fluoro-4-methylphenyl)methanone
SMILESCc1ccc(C(=O)c2ccc(OCc3ccccc3)c(-c3cc(CCCCO)nc(N)n3)c2)c(F)c1
InChIInChI=1S/C29H28FN3O3/c1-19-10-12-23(25(30)15-19)28(35)21-11-13-27(36-18-20-7-3-2-4-8-20)24(16-21)26-17-22(9-5-6-14-34)32-29(31)33-26/h2-4,7-8,10-13,15-17,34H,5-6,9,14,18H2,1H3,(H2,31,32,33)
InChIKeyIHVUFSRVRSDUTM-UHFFFAOYSA-N
MW485.56 g/mol
LogP5.30
Rot. Bonds10

About [3-[2-amino-6-(4-hydroxybutyl)pyrimidin-4-yl]-4-phenylmethoxyphenyl]-(2-fluoro-4-methylphenyl)methanone

[3-[2-amino-6-(4-hydroxybutyl)pyrimidin-4-yl]-4-phenylmethoxyphenyl]-(2-fluoro-4-methylphenyl)methanone (PubChem CID 91454591) has the molecular formula C29H28FN3O3 and a molecular weight of 485.56 g/mol. Its IUPAC name is [3-[2-amino-6-(4-hydroxybutyl)pyrimidin-4-yl]-4-phenylmethoxyphenyl]-(2-fluoro-4-methylphenyl)methanone.

Molecular Properties

Compound Name[3-[2-amino-6-(4-hydroxybutyl)pyrimidin-4-yl]-4-phenylmethoxyphenyl]-(2-fluoro-4-methylphenyl)methanone
PubChem CID91454591
Molecular FormulaC29H28FN3O3
Molecular Weight485.56 g/mol
Exact Mass485.21
IUPAC Name[3-[2-amino-6-(4-hydroxybutyl)pyrimidin-4-yl]-4-phenylmethoxyphenyl]-(2-fluoro-4-methylphenyl)methanone
SMILESCc1ccc(C(=O)c2ccc(OCc3ccccc3)c(-c3cc(CCCCO)nc(N)n3)c2)c(F)c1
InChIInChI=1S/C29H28FN3O3/c1-19-10-12-23(25(30)15-19)28(35)21-11-13-27(36-18-20-7-3-2-4-8-20)24(16-21)26-17-22(9-5-6-14-34)32-29(31)33-26/h2-4,7-8,10-13,15-17,34H,5-6,9,14,18H2,1H3,(H2,31,32,33)
InChIKeyIHVUFSRVRSDUTM-UHFFFAOYSA-N
XLogP5.30
TPSA98.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.56
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[2-amino-6-(4-hydroxybutyl)pyrimidin-4-yl]-4-phenylmethoxyphenyl]-(2-fluoro-4-methylphenyl)methanone?
The IUPAC name of [3-[2-amino-6-(4-hydroxybutyl)pyrimidin-4-yl]-4-phenylmethoxyphenyl]-(2-fluoro-4-methylphenyl)methanone (CID 91454591) is [3-[2-amino-6-(4-hydroxybutyl)pyrimidin-4-yl]-4-phenylmethoxyphenyl]-(2-fluoro-4-methylphenyl)methanone.
What is the SMILES notation for [3-[2-amino-6-(4-hydroxybutyl)pyrimidin-4-yl]-4-phenylmethoxyphenyl]-(2-fluoro-4-methylphenyl)methanone?
The canonical SMILES for [3-[2-amino-6-(4-hydroxybutyl)pyrimidin-4-yl]-4-phenylmethoxyphenyl]-(2-fluoro-4-methylphenyl)methanone is Cc1ccc(C(=O)c2ccc(OCc3ccccc3)c(-c3cc(CCCCO)nc(N)n3)c2)c(F)c1.
What is the InChIKey of [3-[2-amino-6-(4-hydroxybutyl)pyrimidin-4-yl]-4-phenylmethoxyphenyl]-(2-fluoro-4-methylphenyl)methanone?
The InChIKey is IHVUFSRVRSDUTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN3O3/c1-19-10-12-23(25(30)15-19)28(35)21-11-13-27(36-18-20-7-3-2-4-8-20)24(16-21)26-17-22(9-5-6-14-34)32-29(31)33-26/h2-4,7-8,10-13,15-17,34H,5-6,9,14,18H2,1H3,(H2,31,32,33).
What are the key properties of [3-[2-amino-6-(4-hydroxybutyl)pyrimidin-4-yl]-4-phenylmethoxyphenyl]-(2-fluoro-4-methylphenyl)methanone?
[3-[2-amino-6-(4-hydroxybutyl)pyrimidin-4-yl]-4-phenylmethoxyphenyl]-(2-fluoro-4-methylphenyl)methanone has a molecular weight of 485.56 g/mol, XLogP of 5.30, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-amino-6-(4-hydroxybutyl)pyrimidin-4-yl]-4-phenylmethoxyphenyl]-(2-fluoro-4-methylphenyl)methanone is sourced from PubChem (CID 91454591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).