2-[2-chloro-6-fluoro-3-[(2-methylpropylamino)methyl]phenyl]-4-[6-(2-ethoxyethoxy)-3-pyridinyl]-1H-pyrimidin-6-one

C24H28ClFN4O3 — CID 150866388

IUPAC2-[2-chloro-6-fluoro-3-[(2-methylpropylamino)methyl]phenyl]-4-[6-(2-ethoxyethoxy)-3-pyridinyl]-1H-pyrimidin-6-one
SMILESCCOCCOc1ccc(-c2cc(=O)[nH]c(-c3c(F)ccc(CNCC(C)C)c3Cl)n2)cn1
InChIInChI=1S/C24H28ClFN4O3/c1-4-32-9-10-33-21-8-6-16(14-28-21)19-11-20(31)30-24(29-19)22-18(26)7-5-17(23(22)25)13-27-12-15(2)3/h5-8,11,14-15,27H,4,9-10,12-13H2,1-3H3,(H,29,30,31)
InChIKeyMYTWPWYNRRTMJX-UHFFFAOYSA-N
MW474.96 g/mol
LogP4.45
Rot. Bonds11

About 2-[2-chloro-6-fluoro-3-[(2-methylpropylamino)methyl]phenyl]-4-[6-(2-ethoxyethoxy)-3-pyridinyl]-1H-pyrimidin-6-one

2-[2-chloro-6-fluoro-3-[(2-methylpropylamino)methyl]phenyl]-4-[6-(2-ethoxyethoxy)-3-pyridinyl]-1H-pyrimidin-6-one (PubChem CID 150866388) has the molecular formula C24H28ClFN4O3 and a molecular weight of 474.96 g/mol. Its IUPAC name is 2-[2-chloro-6-fluoro-3-[(2-methylpropylamino)methyl]phenyl]-4-[6-(2-ethoxyethoxy)-3-pyridinyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-chloro-6-fluoro-3-[(2-methylpropylamino)methyl]phenyl]-4-[6-(2-ethoxyethoxy)-3-pyridinyl]-1H-pyrimidin-6-one
PubChem CID150866388
Molecular FormulaC24H28ClFN4O3
Molecular Weight474.96 g/mol
Exact Mass474.18
IUPAC Name2-[2-chloro-6-fluoro-3-[(2-methylpropylamino)methyl]phenyl]-4-[6-(2-ethoxyethoxy)-3-pyridinyl]-1H-pyrimidin-6-one
SMILESCCOCCOc1ccc(-c2cc(=O)[nH]c(-c3c(F)ccc(CNCC(C)C)c3Cl)n2)cn1
InChIInChI=1S/C24H28ClFN4O3/c1-4-32-9-10-33-21-8-6-16(14-28-21)19-11-20(31)30-24(29-19)22-18(26)7-5-17(23(22)25)13-27-12-15(2)3/h5-8,11,14-15,27H,4,9-10,12-13H2,1-3H3,(H,29,30,31)
InChIKeyMYTWPWYNRRTMJX-UHFFFAOYSA-N
XLogP4.45
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.96
LogP ≤ 54.45
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 2-[2-chloro-6-fluoro-3-[(2-methylpropylamino)methyl]phenyl]-4-[6-(2-ethoxyethoxy)-3-pyridinyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-chloro-6-fluoro-3-[(2-methylpropylamino)methyl]phenyl]-4-[6-(2-ethoxyethoxy)-3-pyridinyl]-1H-pyrimidin-6-one (CID 150866388) is 2-[2-chloro-6-fluoro-3-[(2-methylpropylamino)methyl]phenyl]-4-[6-(2-ethoxyethoxy)-3-pyridinyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-chloro-6-fluoro-3-[(2-methylpropylamino)methyl]phenyl]-4-[6-(2-ethoxyethoxy)-3-pyridinyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-chloro-6-fluoro-3-[(2-methylpropylamino)methyl]phenyl]-4-[6-(2-ethoxyethoxy)-3-pyridinyl]-1H-pyrimidin-6-one is CCOCCOc1ccc(-c2cc(=O)[nH]c(-c3c(F)ccc(CNCC(C)C)c3Cl)n2)cn1.
What is the InChIKey of 2-[2-chloro-6-fluoro-3-[(2-methylpropylamino)methyl]phenyl]-4-[6-(2-ethoxyethoxy)-3-pyridinyl]-1H-pyrimidin-6-one?
The InChIKey is MYTWPWYNRRTMJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClFN4O3/c1-4-32-9-10-33-21-8-6-16(14-28-21)19-11-20(31)30-24(29-19)22-18(26)7-5-17(23(22)25)13-27-12-15(2)3/h5-8,11,14-15,27H,4,9-10,12-13H2,1-3H3,(H,29,30,31).
What are the key properties of 2-[2-chloro-6-fluoro-3-[(2-methylpropylamino)methyl]phenyl]-4-[6-(2-ethoxyethoxy)-3-pyridinyl]-1H-pyrimidin-6-one?
2-[2-chloro-6-fluoro-3-[(2-methylpropylamino)methyl]phenyl]-4-[6-(2-ethoxyethoxy)-3-pyridinyl]-1H-pyrimidin-6-one has a molecular weight of 474.96 g/mol, XLogP of 4.45, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-6-fluoro-3-[(2-methylpropylamino)methyl]phenyl]-4-[6-(2-ethoxyethoxy)-3-pyridinyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 150866388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).