5-(2,4-difluorophenyl)-4-methyl-N-[1-(1-methylpyrrolidin-3-yl)ethyl]pyrimidin-2-amine

C18H22F2N4 — CID 170925672

IUPAC5-(2,4-difluorophenyl)-4-methyl-N-[1-(1-methylpyrrolidin-3-yl)ethyl]pyrimidin-2-amine
SMILESCc1nc(NC(C)C2CCN(C)C2)ncc1-c1ccc(F)cc1F
InChIInChI=1S/C18H22F2N4/c1-11(13-6-7-24(3)10-13)22-18-21-9-16(12(2)23-18)15-5-4-14(19)8-17(15)20/h4-5,8-9,11,13H,6-7,10H2,1-3H3,(H,21,22,23)
InChIKeyRITGVQXOZOAUDQ-UHFFFAOYSA-N
MW332.40 g/mol
LogP3.48
Rot. Bonds4

About 5-(2,4-difluorophenyl)-4-methyl-N-[1-(1-methylpyrrolidin-3-yl)ethyl]pyrimidin-2-amine

5-(2,4-difluorophenyl)-4-methyl-N-[1-(1-methylpyrrolidin-3-yl)ethyl]pyrimidin-2-amine (PubChem CID 170925672) has the molecular formula C18H22F2N4 and a molecular weight of 332.40 g/mol. Its IUPAC name is 5-(2,4-difluorophenyl)-4-methyl-N-[1-(1-methylpyrrolidin-3-yl)ethyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-(2,4-difluorophenyl)-4-methyl-N-[1-(1-methylpyrrolidin-3-yl)ethyl]pyrimidin-2-amine
PubChem CID170925672
Molecular FormulaC18H22F2N4
Molecular Weight332.40 g/mol
Exact Mass332.18
IUPAC Name5-(2,4-difluorophenyl)-4-methyl-N-[1-(1-methylpyrrolidin-3-yl)ethyl]pyrimidin-2-amine
SMILESCc1nc(NC(C)C2CCN(C)C2)ncc1-c1ccc(F)cc1F
InChIInChI=1S/C18H22F2N4/c1-11(13-6-7-24(3)10-13)22-18-21-9-16(12(2)23-18)15-5-4-14(19)8-17(15)20/h4-5,8-9,11,13H,6-7,10H2,1-3H3,(H,21,22,23)
InChIKeyRITGVQXOZOAUDQ-UHFFFAOYSA-N
XLogP3.48
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(2,4-difluorophenyl)-4-methyl-N-[1-(1-methylpyrrolidin-3-yl)ethyl]pyrimidin-2-amine?
The IUPAC name of 5-(2,4-difluorophenyl)-4-methyl-N-[1-(1-methylpyrrolidin-3-yl)ethyl]pyrimidin-2-amine (CID 170925672) is 5-(2,4-difluorophenyl)-4-methyl-N-[1-(1-methylpyrrolidin-3-yl)ethyl]pyrimidin-2-amine.
What is the SMILES notation for 5-(2,4-difluorophenyl)-4-methyl-N-[1-(1-methylpyrrolidin-3-yl)ethyl]pyrimidin-2-amine?
The canonical SMILES for 5-(2,4-difluorophenyl)-4-methyl-N-[1-(1-methylpyrrolidin-3-yl)ethyl]pyrimidin-2-amine is Cc1nc(NC(C)C2CCN(C)C2)ncc1-c1ccc(F)cc1F.
What is the InChIKey of 5-(2,4-difluorophenyl)-4-methyl-N-[1-(1-methylpyrrolidin-3-yl)ethyl]pyrimidin-2-amine?
The InChIKey is RITGVQXOZOAUDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F2N4/c1-11(13-6-7-24(3)10-13)22-18-21-9-16(12(2)23-18)15-5-4-14(19)8-17(15)20/h4-5,8-9,11,13H,6-7,10H2,1-3H3,(H,21,22,23).
What are the key properties of 5-(2,4-difluorophenyl)-4-methyl-N-[1-(1-methylpyrrolidin-3-yl)ethyl]pyrimidin-2-amine?
5-(2,4-difluorophenyl)-4-methyl-N-[1-(1-methylpyrrolidin-3-yl)ethyl]pyrimidin-2-amine has a molecular weight of 332.40 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-difluorophenyl)-4-methyl-N-[1-(1-methylpyrrolidin-3-yl)ethyl]pyrimidin-2-amine is sourced from PubChem (CID 170925672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).