2,4-diamino-6-[3-fluoro-4-[(2-methylpiperidin-1-yl)methyl]phenyl]pyrimidine-5-carbonitrile

C18H21FN6 — CID 169396631

IUPAC2,4-diamino-6-[3-fluoro-4-[(2-methylpiperidin-1-yl)methyl]phenyl]pyrimidine-5-carbonitrile
SMILESCC1CCCCN1Cc1ccc(-c2nc(N)nc(N)c2C#N)cc1F
InChIInChI=1S/C18H21FN6/c1-11-4-2-3-7-25(11)10-13-6-5-12(8-15(13)19)16-14(9-20)17(21)24-18(22)23-16/h5-6,8,11H,2-4,7,10H2,1H3,(H4,21,22,23,24)
InChIKeyJCGXUNMTKKZLGL-UHFFFAOYSA-N
MW340.41 g/mol
LogP2.69
Rot. Bonds3

About 2,4-diamino-6-[3-fluoro-4-[(2-methylpiperidin-1-yl)methyl]phenyl]pyrimidine-5-carbonitrile

2,4-diamino-6-[3-fluoro-4-[(2-methylpiperidin-1-yl)methyl]phenyl]pyrimidine-5-carbonitrile (PubChem CID 169396631) has the molecular formula C18H21FN6 and a molecular weight of 340.41 g/mol. Its IUPAC name is 2,4-diamino-6-[3-fluoro-4-[(2-methylpiperidin-1-yl)methyl]phenyl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-diamino-6-[3-fluoro-4-[(2-methylpiperidin-1-yl)methyl]phenyl]pyrimidine-5-carbonitrile
PubChem CID169396631
Molecular FormulaC18H21FN6
Molecular Weight340.41 g/mol
Exact Mass340.18
IUPAC Name2,4-diamino-6-[3-fluoro-4-[(2-methylpiperidin-1-yl)methyl]phenyl]pyrimidine-5-carbonitrile
SMILESCC1CCCCN1Cc1ccc(-c2nc(N)nc(N)c2C#N)cc1F
InChIInChI=1S/C18H21FN6/c1-11-4-2-3-7-25(11)10-13-6-5-12(8-15(13)19)16-14(9-20)17(21)24-18(22)23-16/h5-6,8,11H,2-4,7,10H2,1H3,(H4,21,22,23,24)
InChIKeyJCGXUNMTKKZLGL-UHFFFAOYSA-N
XLogP2.69
TPSA104.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-6-[3-fluoro-4-[(2-methylpiperidin-1-yl)methyl]phenyl]pyrimidine-5-carbonitrile?
The IUPAC name of 2,4-diamino-6-[3-fluoro-4-[(2-methylpiperidin-1-yl)methyl]phenyl]pyrimidine-5-carbonitrile (CID 169396631) is 2,4-diamino-6-[3-fluoro-4-[(2-methylpiperidin-1-yl)methyl]phenyl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2,4-diamino-6-[3-fluoro-4-[(2-methylpiperidin-1-yl)methyl]phenyl]pyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-diamino-6-[3-fluoro-4-[(2-methylpiperidin-1-yl)methyl]phenyl]pyrimidine-5-carbonitrile is CC1CCCCN1Cc1ccc(-c2nc(N)nc(N)c2C#N)cc1F.
What is the InChIKey of 2,4-diamino-6-[3-fluoro-4-[(2-methylpiperidin-1-yl)methyl]phenyl]pyrimidine-5-carbonitrile?
The InChIKey is JCGXUNMTKKZLGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN6/c1-11-4-2-3-7-25(11)10-13-6-5-12(8-15(13)19)16-14(9-20)17(21)24-18(22)23-16/h5-6,8,11H,2-4,7,10H2,1H3,(H4,21,22,23,24).
What are the key properties of 2,4-diamino-6-[3-fluoro-4-[(2-methylpiperidin-1-yl)methyl]phenyl]pyrimidine-5-carbonitrile?
2,4-diamino-6-[3-fluoro-4-[(2-methylpiperidin-1-yl)methyl]phenyl]pyrimidine-5-carbonitrile has a molecular weight of 340.41 g/mol, XLogP of 2.69, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-6-[3-fluoro-4-[(2-methylpiperidin-1-yl)methyl]phenyl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 169396631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).