2-chloro-N-(1,4-dioxan-2-ylmethyl)-5-fluoropyrimidin-4-amine

C9H11ClFN3O2 — CID 79080521

IUPAC2-chloro-N-(1,4-dioxan-2-ylmethyl)-5-fluoropyrimidin-4-amine
SMILESFc1cnc(Cl)nc1NCC1COCCO1
InChIInChI=1S/C9H11ClFN3O2/c10-9-13-4-7(11)8(14-9)12-3-6-5-15-1-2-16-6/h4,6H,1-3,5H2,(H,12,13,14)
InChIKeyNAMKMSLCTACYOA-UHFFFAOYSA-N
MW247.66 g/mol
LogP1.10
Rot. Bonds3

About 2-chloro-N-(1,4-dioxan-2-ylmethyl)-5-fluoropyrimidin-4-amine

2-chloro-N-(1,4-dioxan-2-ylmethyl)-5-fluoropyrimidin-4-amine (PubChem CID 79080521) has the molecular formula C9H11ClFN3O2 and a molecular weight of 247.66 g/mol. Its IUPAC name is 2-chloro-N-(1,4-dioxan-2-ylmethyl)-5-fluoropyrimidin-4-amine.

Molecular Properties

Compound Name2-chloro-N-(1,4-dioxan-2-ylmethyl)-5-fluoropyrimidin-4-amine
PubChem CID79080521
Molecular FormulaC9H11ClFN3O2
Molecular Weight247.66 g/mol
Exact Mass247.05
IUPAC Name2-chloro-N-(1,4-dioxan-2-ylmethyl)-5-fluoropyrimidin-4-amine
SMILESFc1cnc(Cl)nc1NCC1COCCO1
InChIInChI=1S/C9H11ClFN3O2/c10-9-13-4-7(11)8(14-9)12-3-6-5-15-1-2-16-6/h4,6H,1-3,5H2,(H,12,13,14)
InChIKeyNAMKMSLCTACYOA-UHFFFAOYSA-N
XLogP1.10
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.66
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-bromo-N-(1,4-dioxan-2-ylmethyl)-3-fluoropyridin-2-amine
CID 104923956
2-chloro-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-5-fluoropyrimidin-4-amine
CID 106196976
2-chloro-5-fluoro-N-[2-(oxolan-2-yl)ethyl]pyrimidin-4-amine
CID 79081086
2-chloro-N-(cyclobutylmethyl)-5-fluoropyrimidin-4-amine
CID 79081830
3,5-dichloro-6-N-(1,4-dioxan-2-ylmethyl)-2-N-ethylpyridine-2,6-diamine
CID 102756439
3,5-dichloro-N-(1,4-dioxan-2-ylmethyl)-6-hydrazinylpyridin-2-amine
CID 102761703
5-chloro-4-N-(1,4-dioxan-2-ylmethyl)-2-N-propylpyrimidine-2,4-diamine
CID 80797683
[2-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]cyclohexyl]methanol
CID 79076621
5-bromo-N-(1,4-dioxan-2-ylmethyl)pyrimidin-4-amine
CID 66340765
2-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-5-fluoropyrimidin-4-amine
CID 81039975
4-chloro-N-(1,4-dioxan-2-ylmethyl)-1,3-thiazol-2-amine
CID 83152644
3-bromo-N-(1,4-dioxan-2-ylmethyl)-5-methylpyridin-2-amine
CID 105366774

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(1,4-dioxan-2-ylmethyl)-5-fluoropyrimidin-4-amine?
The IUPAC name of 2-chloro-N-(1,4-dioxan-2-ylmethyl)-5-fluoropyrimidin-4-amine (CID 79080521) is 2-chloro-N-(1,4-dioxan-2-ylmethyl)-5-fluoropyrimidin-4-amine.
What is the SMILES notation for 2-chloro-N-(1,4-dioxan-2-ylmethyl)-5-fluoropyrimidin-4-amine?
The canonical SMILES for 2-chloro-N-(1,4-dioxan-2-ylmethyl)-5-fluoropyrimidin-4-amine is Fc1cnc(Cl)nc1NCC1COCCO1.
What is the InChIKey of 2-chloro-N-(1,4-dioxan-2-ylmethyl)-5-fluoropyrimidin-4-amine?
The InChIKey is NAMKMSLCTACYOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClFN3O2/c10-9-13-4-7(11)8(14-9)12-3-6-5-15-1-2-16-6/h4,6H,1-3,5H2,(H,12,13,14).
What are the key properties of 2-chloro-N-(1,4-dioxan-2-ylmethyl)-5-fluoropyrimidin-4-amine?
2-chloro-N-(1,4-dioxan-2-ylmethyl)-5-fluoropyrimidin-4-amine has a molecular weight of 247.66 g/mol, XLogP of 1.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(1,4-dioxan-2-ylmethyl)-5-fluoropyrimidin-4-amine is sourced from PubChem (CID 79080521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).