[6-(3,4-dichloroanilino)-2-(fluoromethyl)-5-methylpyrimidin-4-yl]-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]methanone

C24H30Cl2FN5O3 — CID 71717723

IUPAC[6-(3,4-dichloroanilino)-2-(fluoromethyl)-5-methylpyrimidin-4-yl]-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]methanone
SMILESCO[C@@H]1COCC[C@@H]1NC1CCN(C(=O)c2nc(CF)nc(Nc3ccc(Cl)c(Cl)c3)c2C)CC1
InChIInChI=1S/C24H30Cl2FN5O3/c1-14-22(30-21(12-27)31-23(14)29-16-3-4-17(25)18(26)11-16)24(33)32-8-5-15(6-9-32)28-19-7-10-35-13-20(19)34-2/h3-4,11,15,19-20,28H,5-10,12-13H2,1-2H3,(H,29,30,31)/t19-,20+/m0/s1
InChIKeyDECZUBPHXAXNSH-VQTJNVASSA-N
MW526.44 g/mol
LogP4.30
Rot. Bonds7

About [6-(3,4-dichloroanilino)-2-(fluoromethyl)-5-methylpyrimidin-4-yl]-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]methanone

[6-(3,4-dichloroanilino)-2-(fluoromethyl)-5-methylpyrimidin-4-yl]-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]methanone (PubChem CID 71717723) has the molecular formula C24H30Cl2FN5O3 and a molecular weight of 526.44 g/mol. Its IUPAC name is [6-(3,4-dichloroanilino)-2-(fluoromethyl)-5-methylpyrimidin-4-yl]-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[6-(3,4-dichloroanilino)-2-(fluoromethyl)-5-methylpyrimidin-4-yl]-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]methanone
PubChem CID71717723
Molecular FormulaC24H30Cl2FN5O3
Molecular Weight526.44 g/mol
Exact Mass525.17
IUPAC Name[6-(3,4-dichloroanilino)-2-(fluoromethyl)-5-methylpyrimidin-4-yl]-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]methanone
SMILESCO[C@@H]1COCC[C@@H]1NC1CCN(C(=O)c2nc(CF)nc(Nc3ccc(Cl)c(Cl)c3)c2C)CC1
InChIInChI=1S/C24H30Cl2FN5O3/c1-14-22(30-21(12-27)31-23(14)29-16-3-4-17(25)18(26)11-16)24(33)32-8-5-15(6-9-32)28-19-7-10-35-13-20(19)34-2/h3-4,11,15,19-20,28H,5-10,12-13H2,1-2H3,(H,29,30,31)/t19-,20+/m0/s1
InChIKeyDECZUBPHXAXNSH-VQTJNVASSA-N
XLogP4.30
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.44
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [6-(3,4-dichloroanilino)-2-(fluoromethyl)-5-methylpyrimidin-4-yl]-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-(3,4-dichloroanilino)-2-(fluoromethyl)-5-methylpyrimidin-4-yl]-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]methanone?
The IUPAC name of [6-(3,4-dichloroanilino)-2-(fluoromethyl)-5-methylpyrimidin-4-yl]-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]methanone (CID 71717723) is [6-(3,4-dichloroanilino)-2-(fluoromethyl)-5-methylpyrimidin-4-yl]-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]methanone.
What is the SMILES notation for [6-(3,4-dichloroanilino)-2-(fluoromethyl)-5-methylpyrimidin-4-yl]-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]methanone?
The canonical SMILES for [6-(3,4-dichloroanilino)-2-(fluoromethyl)-5-methylpyrimidin-4-yl]-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]methanone is CO[C@@H]1COCC[C@@H]1NC1CCN(C(=O)c2nc(CF)nc(Nc3ccc(Cl)c(Cl)c3)c2C)CC1.
What is the InChIKey of [6-(3,4-dichloroanilino)-2-(fluoromethyl)-5-methylpyrimidin-4-yl]-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]methanone?
The InChIKey is DECZUBPHXAXNSH-VQTJNVASSA-N. The full InChI is InChI=1S/C24H30Cl2FN5O3/c1-14-22(30-21(12-27)31-23(14)29-16-3-4-17(25)18(26)11-16)24(33)32-8-5-15(6-9-32)28-19-7-10-35-13-20(19)34-2/h3-4,11,15,19-20,28H,5-10,12-13H2,1-2H3,(H,29,30,31)/t19-,20+/m0/s1.
What are the key properties of [6-(3,4-dichloroanilino)-2-(fluoromethyl)-5-methylpyrimidin-4-yl]-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]methanone?
[6-(3,4-dichloroanilino)-2-(fluoromethyl)-5-methylpyrimidin-4-yl]-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]methanone has a molecular weight of 526.44 g/mol, XLogP of 4.30, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(3,4-dichloroanilino)-2-(fluoromethyl)-5-methylpyrimidin-4-yl]-[4-[[(3S,4S)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]methanone is sourced from PubChem (CID 71717723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).