5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-(4-fluorophenyl)-6-(3-methoxypropoxy)pyrimidin-2-amine

C21H21F3N4O2 — CID 153393210

IUPAC5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-(4-fluorophenyl)-6-(3-methoxypropoxy)pyrimidin-2-amine
SMILESCOCCCOc1nc(N)nc(-c2ccc(F)cc2)c1-c1cc(C)nc(C(F)F)c1
InChIInChI=1S/C21H21F3N4O2/c1-12-10-14(11-16(26-12)19(23)24)17-18(13-4-6-15(22)7-5-13)27-21(25)28-20(17)30-9-3-8-29-2/h4-7,10-11,19H,3,8-9H2,1-2H3,(H2,25,27,28)
InChIKeyDZVJIDIZRCKLDG-UHFFFAOYSA-N
MW418.42 g/mol
LogP4.59
Rot. Bonds8

About 5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-(4-fluorophenyl)-6-(3-methoxypropoxy)pyrimidin-2-amine

5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-(4-fluorophenyl)-6-(3-methoxypropoxy)pyrimidin-2-amine (PubChem CID 153393210) has the molecular formula C21H21F3N4O2 and a molecular weight of 418.42 g/mol. Its IUPAC name is 5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-(4-fluorophenyl)-6-(3-methoxypropoxy)pyrimidin-2-amine.

Molecular Properties

Compound Name5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-(4-fluorophenyl)-6-(3-methoxypropoxy)pyrimidin-2-amine
PubChem CID153393210
Molecular FormulaC21H21F3N4O2
Molecular Weight418.42 g/mol
Exact Mass418.16
IUPAC Name5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-(4-fluorophenyl)-6-(3-methoxypropoxy)pyrimidin-2-amine
SMILESCOCCCOc1nc(N)nc(-c2ccc(F)cc2)c1-c1cc(C)nc(C(F)F)c1
InChIInChI=1S/C21H21F3N4O2/c1-12-10-14(11-16(26-12)19(23)24)17-18(13-4-6-15(22)7-5-13)27-21(25)28-20(17)30-9-3-8-29-2/h4-7,10-11,19H,3,8-9H2,1-2H3,(H2,25,27,28)
InChIKeyDZVJIDIZRCKLDG-UHFFFAOYSA-N
XLogP4.59
TPSA83.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 54.59
H-Bond Donors ≤ 51
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 5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-(4-fluorophenyl)-6-(3-methoxypropoxy)pyrimidin-2-amine?
The IUPAC name of 5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-(4-fluorophenyl)-6-(3-methoxypropoxy)pyrimidin-2-amine (CID 153393210) is 5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-(4-fluorophenyl)-6-(3-methoxypropoxy)pyrimidin-2-amine.
What is the SMILES notation for 5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-(4-fluorophenyl)-6-(3-methoxypropoxy)pyrimidin-2-amine?
The canonical SMILES for 5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-(4-fluorophenyl)-6-(3-methoxypropoxy)pyrimidin-2-amine is COCCCOc1nc(N)nc(-c2ccc(F)cc2)c1-c1cc(C)nc(C(F)F)c1.
What is the InChIKey of 5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-(4-fluorophenyl)-6-(3-methoxypropoxy)pyrimidin-2-amine?
The InChIKey is DZVJIDIZRCKLDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O2/c1-12-10-14(11-16(26-12)19(23)24)17-18(13-4-6-15(22)7-5-13)27-21(25)28-20(17)30-9-3-8-29-2/h4-7,10-11,19H,3,8-9H2,1-2H3,(H2,25,27,28).
What are the key properties of 5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-(4-fluorophenyl)-6-(3-methoxypropoxy)pyrimidin-2-amine?
5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-(4-fluorophenyl)-6-(3-methoxypropoxy)pyrimidin-2-amine has a molecular weight of 418.42 g/mol, XLogP of 4.59, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-(4-fluorophenyl)-6-(3-methoxypropoxy)pyrimidin-2-amine is sourced from PubChem (CID 153393210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).