1-[5-(4-chloro-3-fluorophenoxy)-2-propan-2-ylpyrimidin-4-yl]-N-methylmethanamine

C15H17ClFN3O — CID 82718693

IUPAC1-[5-(4-chloro-3-fluorophenoxy)-2-propan-2-ylpyrimidin-4-yl]-N-methylmethanamine
SMILESCNCc1nc(C(C)C)ncc1Oc1ccc(Cl)c(F)c1
InChIInChI=1S/C15H17ClFN3O/c1-9(2)15-19-8-14(13(20-15)7-18-3)21-10-4-5-11(16)12(17)6-10/h4-6,8-9,18H,7H2,1-3H3
InChIKeyDOLKCROQHMQLAE-UHFFFAOYSA-N
MW309.77 g/mol
LogP3.90
Rot. Bonds5

About 1-[5-(4-chloro-3-fluorophenoxy)-2-propan-2-ylpyrimidin-4-yl]-N-methylmethanamine

1-[5-(4-chloro-3-fluorophenoxy)-2-propan-2-ylpyrimidin-4-yl]-N-methylmethanamine (PubChem CID 82718693) has the molecular formula C15H17ClFN3O and a molecular weight of 309.77 g/mol. Its IUPAC name is 1-[5-(4-chloro-3-fluorophenoxy)-2-propan-2-ylpyrimidin-4-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[5-(4-chloro-3-fluorophenoxy)-2-propan-2-ylpyrimidin-4-yl]-N-methylmethanamine
PubChem CID82718693
Molecular FormulaC15H17ClFN3O
Molecular Weight309.77 g/mol
Exact Mass309.10
IUPAC Name1-[5-(4-chloro-3-fluorophenoxy)-2-propan-2-ylpyrimidin-4-yl]-N-methylmethanamine
SMILESCNCc1nc(C(C)C)ncc1Oc1ccc(Cl)c(F)c1
InChIInChI=1S/C15H17ClFN3O/c1-9(2)15-19-8-14(13(20-15)7-18-3)21-10-4-5-11(16)12(17)6-10/h4-6,8-9,18H,7H2,1-3H3
InChIKeyDOLKCROQHMQLAE-UHFFFAOYSA-N
XLogP3.90
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.77
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[5-(4-chlorophenoxy)-2-propan-2-ylpyrimidin-4-yl]-N-methylmethanamine
CID 62297314
1-[5-(2,5-difluorophenoxy)-2-propan-2-ylpyrimidin-4-yl]-N-methylmethanamine
CID 63272979
1-[5-(2-bromo-4-fluorophenoxy)-2-propan-2-ylpyrimidin-4-yl]-N-methylmethanamine
CID 62297784
[5-(4-chloro-3-ethylphenoxy)-2-propan-2-ylpyrimidin-4-yl]methanol
CID 62087795
N-methyl-1-[5-(2-methylphenoxy)-2-propan-2-ylpyrimidin-4-yl]methanamine
CID 62297509
[5-(4-chlorophenoxy)-2-propan-2-ylpyrimidin-4-yl]methanol
CID 62089045
1-[5-(4-chloro-3-fluorophenoxy)-3-pyridinyl]-N-methylmethanamine
CID 113469619
[5-(2-chloro-4-fluorophenoxy)-2-propan-2-ylpyrimidin-4-yl]methanamine
CID 62295801
[5-(3-chlorophenoxy)-2-propan-2-ylpyrimidin-4-yl]methanol
CID 62086715
4-(chloromethyl)-5-(3,5-dichlorophenoxy)-2-propan-2-ylpyrimidine
CID 62088348
[5-[(5-chloro-3-pyridinyl)oxy]-2-propan-2-ylpyrimidin-4-yl]methanamine
CID 64600452
[5-(4-methylsulfanylphenoxy)-2-propan-2-ylpyrimidin-4-yl]methanamine
CID 63648235

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-chloro-3-fluorophenoxy)-2-propan-2-ylpyrimidin-4-yl]-N-methylmethanamine?
The IUPAC name of 1-[5-(4-chloro-3-fluorophenoxy)-2-propan-2-ylpyrimidin-4-yl]-N-methylmethanamine (CID 82718693) is 1-[5-(4-chloro-3-fluorophenoxy)-2-propan-2-ylpyrimidin-4-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[5-(4-chloro-3-fluorophenoxy)-2-propan-2-ylpyrimidin-4-yl]-N-methylmethanamine?
The canonical SMILES for 1-[5-(4-chloro-3-fluorophenoxy)-2-propan-2-ylpyrimidin-4-yl]-N-methylmethanamine is CNCc1nc(C(C)C)ncc1Oc1ccc(Cl)c(F)c1.
What is the InChIKey of 1-[5-(4-chloro-3-fluorophenoxy)-2-propan-2-ylpyrimidin-4-yl]-N-methylmethanamine?
The InChIKey is DOLKCROQHMQLAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClFN3O/c1-9(2)15-19-8-14(13(20-15)7-18-3)21-10-4-5-11(16)12(17)6-10/h4-6,8-9,18H,7H2,1-3H3.
What are the key properties of 1-[5-(4-chloro-3-fluorophenoxy)-2-propan-2-ylpyrimidin-4-yl]-N-methylmethanamine?
1-[5-(4-chloro-3-fluorophenoxy)-2-propan-2-ylpyrimidin-4-yl]-N-methylmethanamine has a molecular weight of 309.77 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-chloro-3-fluorophenoxy)-2-propan-2-ylpyrimidin-4-yl]-N-methylmethanamine is sourced from PubChem (CID 82718693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).