5-(3,6-dihydro-2H-pyridin-1-ylmethyl)-4-(4-fluorophenyl)-1H-pyrimidine-2,4-diamine

C16H20FN5 — CID 67713034

IUPAC5-(3,6-dihydro-2H-pyridin-1-ylmethyl)-4-(4-fluorophenyl)-1H-pyrimidine-2,4-diamine
SMILESNC1=NC(N)(c2ccc(F)cc2)C(CN2CC=CCC2)=CN1
InChIInChI=1S/C16H20FN5/c17-14-6-4-12(5-7-14)16(19)13(10-20-15(18)21-16)11-22-8-2-1-3-9-22/h1-2,4-7,10H,3,8-9,11,19H2,(H3,18,20,21)
InChIKeyNJZOZRUBDKMODR-UHFFFAOYSA-N
MW301.37 g/mol
LogP1.00
Rot. Bonds3

About 5-(3,6-dihydro-2H-pyridin-1-ylmethyl)-4-(4-fluorophenyl)-1H-pyrimidine-2,4-diamine

5-(3,6-dihydro-2H-pyridin-1-ylmethyl)-4-(4-fluorophenyl)-1H-pyrimidine-2,4-diamine (PubChem CID 67713034) has the molecular formula C16H20FN5 and a molecular weight of 301.37 g/mol. Its IUPAC name is 5-(3,6-dihydro-2H-pyridin-1-ylmethyl)-4-(4-fluorophenyl)-1H-pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-(3,6-dihydro-2H-pyridin-1-ylmethyl)-4-(4-fluorophenyl)-1H-pyrimidine-2,4-diamine
PubChem CID67713034
Molecular FormulaC16H20FN5
Molecular Weight301.37 g/mol
Exact Mass301.17
IUPAC Name5-(3,6-dihydro-2H-pyridin-1-ylmethyl)-4-(4-fluorophenyl)-1H-pyrimidine-2,4-diamine
SMILESNC1=NC(N)(c2ccc(F)cc2)C(CN2CC=CCC2)=CN1
InChIInChI=1S/C16H20FN5/c17-14-6-4-12(5-7-14)16(19)13(10-20-15(18)21-16)11-22-8-2-1-3-9-22/h1-2,4-7,10H,3,8-9,11,19H2,(H3,18,20,21)
InChIKeyNJZOZRUBDKMODR-UHFFFAOYSA-N
XLogP1.00
TPSA79.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(Guanidino)-17-(N1-(benzyl)guanidino)-9-azaheptadecane tris(trifluoroacetate)
CID 44221519
4-phenyl-1-(3-phenylpropyl)-5,6-dihydro-4H-pyrimidin-2-amine;hydrochloride
CID 76332458
(8E)-4-(2-fluorophenyl)-8-[(2-fluorophenyl)methylidene]-6-methyl-1,4,5,7-tetrahydropyrido[4,3-d]pyrimidin-2-amine;hydrochloride
CID 164608855
(8E)-4-(3-fluorophenyl)-8-[(3-fluorophenyl)methylidene]-6-methyl-1,4,5,7-tetrahydropyrido[4,3-d]pyrimidin-2-amine;hydrochloride
CID 164617410
(8E)-4-(2,4-difluorophenyl)-8-[(2,4-difluorophenyl)methylidene]-6-methyl-1,4,5,7-tetrahydropyrido[4,3-d]pyrimidin-2-amine;hydrochloride
CID 164623406
(8E)-4-(3,5-difluorophenyl)-8-[(3,5-difluorophenyl)methylidene]-6-methyl-1,4,5,7-tetrahydropyrido[4,3-d]pyrimidin-2-amine;hydrochloride
CID 164624588
1,3,5-Triazaspiro[5.5]undeca-1,3-diene-2,4-diamine, IIa
CID 44239550
5-[(4-Fluorophenyl)methyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrochloride
CID 56665411
1-[(4-Fluorophenyl)methyl]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrochloride
CID 56679009
(8E)-4-(2,6-difluorophenyl)-8-[(2,6-difluorophenyl)methylidene]-6-methyl-1,4,5,7-tetrahydropyrido[4,3-d]pyrimidin-2-amine;hydrochloride
CID 164615776
4-aminobutyl-N'-(4-fluorobenzyl)guanidine
CID 10084760
6-(4-Fluorophenyl)-1,4,5,6-tetrahydropyrimidin-2-amine
CID 20546112

Frequently Asked Questions

What is the IUPAC name of 5-(3,6-dihydro-2H-pyridin-1-ylmethyl)-4-(4-fluorophenyl)-1H-pyrimidine-2,4-diamine?
The IUPAC name of 5-(3,6-dihydro-2H-pyridin-1-ylmethyl)-4-(4-fluorophenyl)-1H-pyrimidine-2,4-diamine (CID 67713034) is 5-(3,6-dihydro-2H-pyridin-1-ylmethyl)-4-(4-fluorophenyl)-1H-pyrimidine-2,4-diamine.
What is the SMILES notation for 5-(3,6-dihydro-2H-pyridin-1-ylmethyl)-4-(4-fluorophenyl)-1H-pyrimidine-2,4-diamine?
The canonical SMILES for 5-(3,6-dihydro-2H-pyridin-1-ylmethyl)-4-(4-fluorophenyl)-1H-pyrimidine-2,4-diamine is NC1=NC(N)(c2ccc(F)cc2)C(CN2CC=CCC2)=CN1.
What is the InChIKey of 5-(3,6-dihydro-2H-pyridin-1-ylmethyl)-4-(4-fluorophenyl)-1H-pyrimidine-2,4-diamine?
The InChIKey is NJZOZRUBDKMODR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN5/c17-14-6-4-12(5-7-14)16(19)13(10-20-15(18)21-16)11-22-8-2-1-3-9-22/h1-2,4-7,10H,3,8-9,11,19H2,(H3,18,20,21).
What are the key properties of 5-(3,6-dihydro-2H-pyridin-1-ylmethyl)-4-(4-fluorophenyl)-1H-pyrimidine-2,4-diamine?
5-(3,6-dihydro-2H-pyridin-1-ylmethyl)-4-(4-fluorophenyl)-1H-pyrimidine-2,4-diamine has a molecular weight of 301.37 g/mol, XLogP of 1.00, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,6-dihydro-2H-pyridin-1-ylmethyl)-4-(4-fluorophenyl)-1H-pyrimidine-2,4-diamine is sourced from PubChem (CID 67713034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).