[1-[6-chloro-2-[1-(4-fluorophenyl)ethylamino]pyrimidin-4-yl]azetidin-3-yl]urea

C16H18ClFN6O — CID 87234942

IUPAC[1-[6-chloro-2-[1-(4-fluorophenyl)ethylamino]pyrimidin-4-yl]azetidin-3-yl]urea
SMILESCC(Nc1nc(Cl)cc(N2CC(NC(N)=O)C2)n1)c1ccc(F)cc1
InChIInChI=1S/C16H18ClFN6O/c1-9(10-2-4-11(18)5-3-10)20-16-22-13(17)6-14(23-16)24-7-12(8-24)21-15(19)25/h2-6,9,12H,7-8H2,1H3,(H3,19,21,25)(H,20,22,23)
InChIKeySDHMJGNDKLYTFA-UHFFFAOYSA-N
MW364.81 g/mol
LogP2.30
Rot. Bonds5

About [1-[6-chloro-2-[1-(4-fluorophenyl)ethylamino]pyrimidin-4-yl]azetidin-3-yl]urea

[1-[6-chloro-2-[1-(4-fluorophenyl)ethylamino]pyrimidin-4-yl]azetidin-3-yl]urea (PubChem CID 87234942) has the molecular formula C16H18ClFN6O and a molecular weight of 364.81 g/mol. Its IUPAC name is [1-[6-chloro-2-[1-(4-fluorophenyl)ethylamino]pyrimidin-4-yl]azetidin-3-yl]urea.

Molecular Properties

Compound Name[1-[6-chloro-2-[1-(4-fluorophenyl)ethylamino]pyrimidin-4-yl]azetidin-3-yl]urea
PubChem CID87234942
Molecular FormulaC16H18ClFN6O
Molecular Weight364.81 g/mol
Exact Mass364.12
IUPAC Name[1-[6-chloro-2-[1-(4-fluorophenyl)ethylamino]pyrimidin-4-yl]azetidin-3-yl]urea
SMILESCC(Nc1nc(Cl)cc(N2CC(NC(N)=O)C2)n1)c1ccc(F)cc1
InChIInChI=1S/C16H18ClFN6O/c1-9(10-2-4-11(18)5-3-10)20-16-22-13(17)6-14(23-16)24-7-12(8-24)21-15(19)25/h2-6,9,12H,7-8H2,1H3,(H3,19,21,25)(H,20,22,23)
InChIKeySDHMJGNDKLYTFA-UHFFFAOYSA-N
XLogP2.30
TPSA96.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.81
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-N,6-N-dimethyl-4-N-[(1S)-1-phenylethyl]pyrimidine-2,4,6-triamine
CID 155511596
N~4~-benzyl-6-chloro-N~4~-methyl-2,4-pyrimidinediamine
CID 1481936
N4-(4-Fluorobenzyl)-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine
CID 16061961
N4-(3-fluorobenzyl)-6-(3-(methylamino)azetidin-1-yl)pyrimidine-2,4-diamine
CID 24745507
US20240166643, Comparative Example 2
CID 163367834
N4-(2-Chlorobenzyl)-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine
CID 45257133
N4-(4-Chlorobenzyl)-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine
CID 46228101
N4-(3-Chlorobenzyl)-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine
CID 46228133
N-(2-amino-6-chloro-4-pyrimidinyl)-N-phenethylamine
CID 1484521
N*4*-Benzyl-6-chloro-pyrimidine-2,4-diamine
CID 1484270
1-(2-((4-(Dimethylamino)-6-methylpyrimidin-2-yl)amino)ethyl)-3-(3-(trifluoromethyl)phenyl)urea
CID 45502833
6-chloro-4-N-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]pyrimidine-2,4-diamine
CID 72153748

Frequently Asked Questions

What is the IUPAC name of [1-[6-chloro-2-[1-(4-fluorophenyl)ethylamino]pyrimidin-4-yl]azetidin-3-yl]urea?
The IUPAC name of [1-[6-chloro-2-[1-(4-fluorophenyl)ethylamino]pyrimidin-4-yl]azetidin-3-yl]urea (CID 87234942) is [1-[6-chloro-2-[1-(4-fluorophenyl)ethylamino]pyrimidin-4-yl]azetidin-3-yl]urea.
What is the SMILES notation for [1-[6-chloro-2-[1-(4-fluorophenyl)ethylamino]pyrimidin-4-yl]azetidin-3-yl]urea?
The canonical SMILES for [1-[6-chloro-2-[1-(4-fluorophenyl)ethylamino]pyrimidin-4-yl]azetidin-3-yl]urea is CC(Nc1nc(Cl)cc(N2CC(NC(N)=O)C2)n1)c1ccc(F)cc1.
What is the InChIKey of [1-[6-chloro-2-[1-(4-fluorophenyl)ethylamino]pyrimidin-4-yl]azetidin-3-yl]urea?
The InChIKey is SDHMJGNDKLYTFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClFN6O/c1-9(10-2-4-11(18)5-3-10)20-16-22-13(17)6-14(23-16)24-7-12(8-24)21-15(19)25/h2-6,9,12H,7-8H2,1H3,(H3,19,21,25)(H,20,22,23).
What are the key properties of [1-[6-chloro-2-[1-(4-fluorophenyl)ethylamino]pyrimidin-4-yl]azetidin-3-yl]urea?
[1-[6-chloro-2-[1-(4-fluorophenyl)ethylamino]pyrimidin-4-yl]azetidin-3-yl]urea has a molecular weight of 364.81 g/mol, XLogP of 2.30, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[6-chloro-2-[1-(4-fluorophenyl)ethylamino]pyrimidin-4-yl]azetidin-3-yl]urea is sourced from PubChem (CID 87234942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).