5-chloro-2-N-[2-(1,4-dioxan-2-yl)ethyl]-4-N-(4-fluorophenyl)pyrimidine-2,4-diamine

C16H18ClFN4O2 — CID 167752055

IUPAC5-chloro-2-N-[2-(1,4-dioxan-2-yl)ethyl]-4-N-(4-fluorophenyl)pyrimidine-2,4-diamine
SMILESFc1ccc(Nc2nc(NCCC3COCCO3)ncc2Cl)cc1
InChIInChI=1S/C16H18ClFN4O2/c17-14-9-20-16(19-6-5-13-10-23-7-8-24-13)22-15(14)21-12-3-1-11(18)2-4-12/h1-4,9,13H,5-8,10H2,(H2,19,20,21,22)
InChIKeyXQXHTXOBBOTLHO-UHFFFAOYSA-N
MW352.80 g/mol
LogP3.23
Rot. Bonds6

About 5-chloro-2-N-[2-(1,4-dioxan-2-yl)ethyl]-4-N-(4-fluorophenyl)pyrimidine-2,4-diamine

5-chloro-2-N-[2-(1,4-dioxan-2-yl)ethyl]-4-N-(4-fluorophenyl)pyrimidine-2,4-diamine (PubChem CID 167752055) has the molecular formula C16H18ClFN4O2 and a molecular weight of 352.80 g/mol. Its IUPAC name is 5-chloro-2-N-[2-(1,4-dioxan-2-yl)ethyl]-4-N-(4-fluorophenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-2-N-[2-(1,4-dioxan-2-yl)ethyl]-4-N-(4-fluorophenyl)pyrimidine-2,4-diamine
PubChem CID167752055
Molecular FormulaC16H18ClFN4O2
Molecular Weight352.80 g/mol
Exact Mass352.11
IUPAC Name5-chloro-2-N-[2-(1,4-dioxan-2-yl)ethyl]-4-N-(4-fluorophenyl)pyrimidine-2,4-diamine
SMILESFc1ccc(Nc2nc(NCCC3COCCO3)ncc2Cl)cc1
InChIInChI=1S/C16H18ClFN4O2/c17-14-9-20-16(19-6-5-13-10-23-7-8-24-13)22-15(14)21-12-3-1-11(18)2-4-12/h1-4,9,13H,5-8,10H2,(H2,19,20,21,22)
InChIKeyXQXHTXOBBOTLHO-UHFFFAOYSA-N
XLogP3.23
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.80
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-chloro-2-N-ethyl-4-N-(4-fluorophenyl)pyrimidine-2,4-diamine
CID 80760360
5-chloro-4-N-(1,4-dioxan-2-ylmethyl)-2-N-propylpyrimidine-2,4-diamine
CID 80797683
5-chloro-4-N-(4-fluorophenyl)-2-N-methylpyrimidine-2,4-diamine
CID 80761316
5-chloro-4-N-phenyl-2-N-propylpyrimidine-2,4-diamine
CID 80768239
5-chloro-4-N-(5-fluoro-2-methylphenyl)-2-N-propylpyrimidine-2,4-diamine
CID 80762137
5-chloro-2-N-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-4-N-(4-fluorophenyl)pyrimidine-2,4-diamine
CID 167962163
(3R,4S)-1-[5-chloro-4-(4-fluoroanilino)pyrimidin-2-yl]pyrrolidine-3,4-diol
CID 136585167
5-chloro-4-N-(4-chloro-2-fluorophenyl)-2-N-propylpyrimidine-2,4-diamine
CID 80800384
5-chloro-4-N-(3-chloro-5-fluorophenyl)-2-N-propylpyrimidine-2,4-diamine
CID 107371057
5-bromo-4-N-(1,4-dioxan-2-ylmethyl)-2-N-propylpyrimidine-2,4-diamine
CID 80796894
2-chloro-N-(1,4-dioxan-2-ylmethyl)-5-fluoropyrimidin-4-amine
CID 79080521
5-chloro-4-N-(3-fluoro-4-methoxyphenyl)-2-N-propylpyrimidine-2,4-diamine
CID 80773272

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-[2-(1,4-dioxan-2-yl)ethyl]-4-N-(4-fluorophenyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-2-N-[2-(1,4-dioxan-2-yl)ethyl]-4-N-(4-fluorophenyl)pyrimidine-2,4-diamine (CID 167752055) is 5-chloro-2-N-[2-(1,4-dioxan-2-yl)ethyl]-4-N-(4-fluorophenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-2-N-[2-(1,4-dioxan-2-yl)ethyl]-4-N-(4-fluorophenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-2-N-[2-(1,4-dioxan-2-yl)ethyl]-4-N-(4-fluorophenyl)pyrimidine-2,4-diamine is Fc1ccc(Nc2nc(NCCC3COCCO3)ncc2Cl)cc1.
What is the InChIKey of 5-chloro-2-N-[2-(1,4-dioxan-2-yl)ethyl]-4-N-(4-fluorophenyl)pyrimidine-2,4-diamine?
The InChIKey is XQXHTXOBBOTLHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClFN4O2/c17-14-9-20-16(19-6-5-13-10-23-7-8-24-13)22-15(14)21-12-3-1-11(18)2-4-12/h1-4,9,13H,5-8,10H2,(H2,19,20,21,22).
What are the key properties of 5-chloro-2-N-[2-(1,4-dioxan-2-yl)ethyl]-4-N-(4-fluorophenyl)pyrimidine-2,4-diamine?
5-chloro-2-N-[2-(1,4-dioxan-2-yl)ethyl]-4-N-(4-fluorophenyl)pyrimidine-2,4-diamine has a molecular weight of 352.80 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-N-[2-(1,4-dioxan-2-yl)ethyl]-4-N-(4-fluorophenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 167752055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).