2-[6-(1,1-difluoroethyl)-2-pyridinyl]-6-N-(3-fluoro-5-methylphenyl)-4-N-propan-2-ylpyrimidine-4,6-diamine

C21H22F3N5 — CID 146583303

IUPAC2-[6-(1,1-difluoroethyl)-2-pyridinyl]-6-N-(3-fluoro-5-methylphenyl)-4-N-propan-2-ylpyrimidine-4,6-diamine
SMILESCc1cc(F)cc(Nc2cc(NC(C)C)nc(-c3cccc(C(C)(F)F)n3)n2)c1
InChIInChI=1S/C21H22F3N5/c1-12(2)25-18-11-19(26-15-9-13(3)8-14(22)10-15)29-20(28-18)16-6-5-7-17(27-16)21(4,23)24/h5-12H,1-4H3,(H2,25,26,28,29)
InChIKeyZWQKFRAAPZHGIN-UHFFFAOYSA-N
MW401.44 g/mol
LogP5.66
Rot. Bonds6

About 2-[6-(1,1-difluoroethyl)-2-pyridinyl]-6-N-(3-fluoro-5-methylphenyl)-4-N-propan-2-ylpyrimidine-4,6-diamine

2-[6-(1,1-difluoroethyl)-2-pyridinyl]-6-N-(3-fluoro-5-methylphenyl)-4-N-propan-2-ylpyrimidine-4,6-diamine (PubChem CID 146583303) has the molecular formula C21H22F3N5 and a molecular weight of 401.44 g/mol. Its IUPAC name is 2-[6-(1,1-difluoroethyl)-2-pyridinyl]-6-N-(3-fluoro-5-methylphenyl)-4-N-propan-2-ylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-[6-(1,1-difluoroethyl)-2-pyridinyl]-6-N-(3-fluoro-5-methylphenyl)-4-N-propan-2-ylpyrimidine-4,6-diamine
PubChem CID146583303
Molecular FormulaC21H22F3N5
Molecular Weight401.44 g/mol
Exact Mass401.18
IUPAC Name2-[6-(1,1-difluoroethyl)-2-pyridinyl]-6-N-(3-fluoro-5-methylphenyl)-4-N-propan-2-ylpyrimidine-4,6-diamine
SMILESCc1cc(F)cc(Nc2cc(NC(C)C)nc(-c3cccc(C(C)(F)F)n3)n2)c1
InChIInChI=1S/C21H22F3N5/c1-12(2)25-18-11-19(26-15-9-13(3)8-14(22)10-15)29-20(28-18)16-6-5-7-17(27-16)21(4,23)24/h5-12H,1-4H3,(H2,25,26,28,29)
InChIKeyZWQKFRAAPZHGIN-UHFFFAOYSA-N
XLogP5.66
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.44
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(1,1-difluoroethyl)-2-pyridinyl]-6-N-(3-fluoro-5-methylphenyl)-4-N-propan-2-ylpyrimidine-4,6-diamine?
The IUPAC name of 2-[6-(1,1-difluoroethyl)-2-pyridinyl]-6-N-(3-fluoro-5-methylphenyl)-4-N-propan-2-ylpyrimidine-4,6-diamine (CID 146583303) is 2-[6-(1,1-difluoroethyl)-2-pyridinyl]-6-N-(3-fluoro-5-methylphenyl)-4-N-propan-2-ylpyrimidine-4,6-diamine.
What is the SMILES notation for 2-[6-(1,1-difluoroethyl)-2-pyridinyl]-6-N-(3-fluoro-5-methylphenyl)-4-N-propan-2-ylpyrimidine-4,6-diamine?
The canonical SMILES for 2-[6-(1,1-difluoroethyl)-2-pyridinyl]-6-N-(3-fluoro-5-methylphenyl)-4-N-propan-2-ylpyrimidine-4,6-diamine is Cc1cc(F)cc(Nc2cc(NC(C)C)nc(-c3cccc(C(C)(F)F)n3)n2)c1.
What is the InChIKey of 2-[6-(1,1-difluoroethyl)-2-pyridinyl]-6-N-(3-fluoro-5-methylphenyl)-4-N-propan-2-ylpyrimidine-4,6-diamine?
The InChIKey is ZWQKFRAAPZHGIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N5/c1-12(2)25-18-11-19(26-15-9-13(3)8-14(22)10-15)29-20(28-18)16-6-5-7-17(27-16)21(4,23)24/h5-12H,1-4H3,(H2,25,26,28,29).
What are the key properties of 2-[6-(1,1-difluoroethyl)-2-pyridinyl]-6-N-(3-fluoro-5-methylphenyl)-4-N-propan-2-ylpyrimidine-4,6-diamine?
2-[6-(1,1-difluoroethyl)-2-pyridinyl]-6-N-(3-fluoro-5-methylphenyl)-4-N-propan-2-ylpyrimidine-4,6-diamine has a molecular weight of 401.44 g/mol, XLogP of 5.66, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(1,1-difluoroethyl)-2-pyridinyl]-6-N-(3-fluoro-5-methylphenyl)-4-N-propan-2-ylpyrimidine-4,6-diamine is sourced from PubChem (CID 146583303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).