N-(3,6-dihydro-2H-pyridin-1-ylmethyl)-4-(4-fluorophenyl)-2-methyl-1H-pyrimidin-4-amine

C17H21FN4 — CID 67713023

IUPACN-(3,6-dihydro-2H-pyridin-1-ylmethyl)-4-(4-fluorophenyl)-2-methyl-1H-pyrimidin-4-amine
SMILESCC1=NC(NCN2CC=CCC2)(c2ccc(F)cc2)C=CN1
InChIInChI=1S/C17H21FN4/c1-14-19-10-9-17(21-14,15-5-7-16(18)8-6-15)20-13-22-11-3-2-4-12-22/h2-3,5-10,20H,4,11-13H2,1H3,(H,19,21)
InChIKeyLSJNMBHTUAKLBK-UHFFFAOYSA-N
MW300.38 g/mol
LogP2.32
Rot. Bonds4

About N-(3,6-dihydro-2H-pyridin-1-ylmethyl)-4-(4-fluorophenyl)-2-methyl-1H-pyrimidin-4-amine

N-(3,6-dihydro-2H-pyridin-1-ylmethyl)-4-(4-fluorophenyl)-2-methyl-1H-pyrimidin-4-amine (PubChem CID 67713023) has the molecular formula C17H21FN4 and a molecular weight of 300.38 g/mol. Its IUPAC name is N-(3,6-dihydro-2H-pyridin-1-ylmethyl)-4-(4-fluorophenyl)-2-methyl-1H-pyrimidin-4-amine.

Molecular Properties

Compound NameN-(3,6-dihydro-2H-pyridin-1-ylmethyl)-4-(4-fluorophenyl)-2-methyl-1H-pyrimidin-4-amine
PubChem CID67713023
Molecular FormulaC17H21FN4
Molecular Weight300.38 g/mol
Exact Mass300.18
IUPAC NameN-(3,6-dihydro-2H-pyridin-1-ylmethyl)-4-(4-fluorophenyl)-2-methyl-1H-pyrimidin-4-amine
SMILESCC1=NC(NCN2CC=CCC2)(c2ccc(F)cc2)C=CN1
InChIInChI=1S/C17H21FN4/c1-14-19-10-9-17(21-14,15-5-7-16(18)8-6-15)20-13-22-11-3-2-4-12-22/h2-3,5-10,20H,4,11-13H2,1H3,(H,19,21)
InChIKeyLSJNMBHTUAKLBK-UHFFFAOYSA-N
XLogP2.32
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3,6-dihydro-2H-pyridin-1-ylmethyl)-4-(4-fluorophenyl)-2-methyl-1H-pyrimidin-4-amine?
The IUPAC name of N-(3,6-dihydro-2H-pyridin-1-ylmethyl)-4-(4-fluorophenyl)-2-methyl-1H-pyrimidin-4-amine (CID 67713023) is N-(3,6-dihydro-2H-pyridin-1-ylmethyl)-4-(4-fluorophenyl)-2-methyl-1H-pyrimidin-4-amine.
What is the SMILES notation for N-(3,6-dihydro-2H-pyridin-1-ylmethyl)-4-(4-fluorophenyl)-2-methyl-1H-pyrimidin-4-amine?
The canonical SMILES for N-(3,6-dihydro-2H-pyridin-1-ylmethyl)-4-(4-fluorophenyl)-2-methyl-1H-pyrimidin-4-amine is CC1=NC(NCN2CC=CCC2)(c2ccc(F)cc2)C=CN1.
What is the InChIKey of N-(3,6-dihydro-2H-pyridin-1-ylmethyl)-4-(4-fluorophenyl)-2-methyl-1H-pyrimidin-4-amine?
The InChIKey is LSJNMBHTUAKLBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN4/c1-14-19-10-9-17(21-14,15-5-7-16(18)8-6-15)20-13-22-11-3-2-4-12-22/h2-3,5-10,20H,4,11-13H2,1H3,(H,19,21).
What are the key properties of N-(3,6-dihydro-2H-pyridin-1-ylmethyl)-4-(4-fluorophenyl)-2-methyl-1H-pyrimidin-4-amine?
N-(3,6-dihydro-2H-pyridin-1-ylmethyl)-4-(4-fluorophenyl)-2-methyl-1H-pyrimidin-4-amine has a molecular weight of 300.38 g/mol, XLogP of 2.32, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,6-dihydro-2H-pyridin-1-ylmethyl)-4-(4-fluorophenyl)-2-methyl-1H-pyrimidin-4-amine is sourced from PubChem (CID 67713023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).