(2-amino-4-methylpyrimidin-5-yl)-[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]methanone

C19H22F2N4O — CID 56876360

IUPAC(2-amino-4-methylpyrimidin-5-yl)-[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]methanone
SMILESCc1nc(N)ncc1C(=O)N1CCCC(CCc2ccc(F)c(F)c2)C1
InChIInChI=1S/C19H22F2N4O/c1-12-15(10-23-19(22)24-12)18(26)25-8-2-3-14(11-25)5-4-13-6-7-16(20)17(21)9-13/h6-7,9-10,14H,2-5,8,11H2,1H3,(H2,22,23,24)
InChIKeyMFSACYJZBDDEST-UHFFFAOYSA-N
MW360.41 g/mol
LogP3.13
Rot. Bonds4

About (2-amino-4-methylpyrimidin-5-yl)-[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]methanone

(2-amino-4-methylpyrimidin-5-yl)-[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]methanone (PubChem CID 56876360) has the molecular formula C19H22F2N4O and a molecular weight of 360.41 g/mol. Its IUPAC name is (2-amino-4-methylpyrimidin-5-yl)-[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2-amino-4-methylpyrimidin-5-yl)-[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]methanone
PubChem CID56876360
Molecular FormulaC19H22F2N4O
Molecular Weight360.41 g/mol
Exact Mass360.18
IUPAC Name(2-amino-4-methylpyrimidin-5-yl)-[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]methanone
SMILESCc1nc(N)ncc1C(=O)N1CCCC(CCc2ccc(F)c(F)c2)C1
InChIInChI=1S/C19H22F2N4O/c1-12-15(10-23-19(22)24-12)18(26)25-8-2-3-14(11-25)5-4-13-6-7-16(20)17(21)9-13/h6-7,9-10,14H,2-5,8,11H2,1H3,(H2,22,23,24)
InChIKeyMFSACYJZBDDEST-UHFFFAOYSA-N
XLogP3.13
TPSA72.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2-amino-4-methylpyrimidin-5-yl)-[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]methanone?
The IUPAC name of (2-amino-4-methylpyrimidin-5-yl)-[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]methanone (CID 56876360) is (2-amino-4-methylpyrimidin-5-yl)-[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]methanone.
What is the SMILES notation for (2-amino-4-methylpyrimidin-5-yl)-[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]methanone?
The canonical SMILES for (2-amino-4-methylpyrimidin-5-yl)-[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]methanone is Cc1nc(N)ncc1C(=O)N1CCCC(CCc2ccc(F)c(F)c2)C1.
What is the InChIKey of (2-amino-4-methylpyrimidin-5-yl)-[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]methanone?
The InChIKey is MFSACYJZBDDEST-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F2N4O/c1-12-15(10-23-19(22)24-12)18(26)25-8-2-3-14(11-25)5-4-13-6-7-16(20)17(21)9-13/h6-7,9-10,14H,2-5,8,11H2,1H3,(H2,22,23,24).
What are the key properties of (2-amino-4-methylpyrimidin-5-yl)-[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]methanone?
(2-amino-4-methylpyrimidin-5-yl)-[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]methanone has a molecular weight of 360.41 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-4-methylpyrimidin-5-yl)-[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]methanone is sourced from PubChem (CID 56876360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).