4-[2-chloro-6-[(5-fluoropyridin-1-ium-2-yl)sulfanylmethyl]pyrimidin-4-yl]morpholine

C14H15ClFN4OS+ — CID 143741506

IUPAC4-[2-chloro-6-[(5-fluoropyridin-1-ium-2-yl)sulfanylmethyl]pyrimidin-4-yl]morpholine
SMILESFc1ccc(SCc2cc(N3CCOCC3)nc(Cl)n2)[nH+]c1
InChIInChI=1S/C14H14ClFN4OS/c15-14-18-11(9-22-13-2-1-10(16)8-17-13)7-12(19-14)20-3-5-21-6-4-20/h1-2,7-8H,3-6,9H2/p+1
InChIKeySYGQNNDQTRHWKE-UHFFFAOYSA-O
MW341.82 g/mol
LogP2.21
Rot. Bonds4

About 4-[2-chloro-6-[(5-fluoropyridin-1-ium-2-yl)sulfanylmethyl]pyrimidin-4-yl]morpholine

4-[2-chloro-6-[(5-fluoropyridin-1-ium-2-yl)sulfanylmethyl]pyrimidin-4-yl]morpholine (PubChem CID 143741506) has the molecular formula C14H15ClFN4OS+ and a molecular weight of 341.82 g/mol. Its IUPAC name is 4-[2-chloro-6-[(5-fluoropyridin-1-ium-2-yl)sulfanylmethyl]pyrimidin-4-yl]morpholine.

Molecular Properties

Compound Name4-[2-chloro-6-[(5-fluoropyridin-1-ium-2-yl)sulfanylmethyl]pyrimidin-4-yl]morpholine
PubChem CID143741506
Molecular FormulaC14H15ClFN4OS+
Molecular Weight341.82 g/mol
Exact Mass341.06
IUPAC Name4-[2-chloro-6-[(5-fluoropyridin-1-ium-2-yl)sulfanylmethyl]pyrimidin-4-yl]morpholine
SMILESFc1ccc(SCc2cc(N3CCOCC3)nc(Cl)n2)[nH+]c1
InChIInChI=1S/C14H14ClFN4OS/c15-14-18-11(9-22-13-2-1-10(16)8-17-13)7-12(19-14)20-3-5-21-6-4-20/h1-2,7-8H,3-6,9H2/p+1
InChIKeySYGQNNDQTRHWKE-UHFFFAOYSA-O
XLogP2.21
TPSA52.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.82
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-chloro-6-[(3,5-difluorophenyl)sulfanylmethyl]pyrimidin-4-yl]morpholine
CID 143741533
2-(2-chloro-6-morpholin-4-ylpyrimidin-4-yl)ethanamine
CID 83852725
[1-(2-chloro-6-morpholin-4-ylpyrimidin-4-yl)cyclobutyl]-(4-fluorophenyl)sulfanium
CID 143741808
4-[2-[(3,4-dichlorophenyl)methylsulfanyl]-6-(phenylsulfanylmethyl)pyrimidin-4-yl]morpholine
CID 1475513
4-[2-chloro-6-[1-(3,4-difluorophenyl)sulfanylcyclopropyl]pyrimidin-4-yl]morpholine
CID 143742020
[1-(2-chloro-6-morpholin-4-ylpyrimidin-4-yl)cyclopentyl]methanesulfinate
CID 175267852
4-[2-chloro-6-(1-ethylsulfanylcyclopropyl)pyrimidin-4-yl]morpholine
CID 143741738
4-[6-[[(R)-(4-chlorophenyl)sulfinyl]methyl]-2-methylpyrimidin-4-yl]morpholine
CID 11861877
(3S)-4-[2-chloro-6-(pyridin-2-ylsulfanylmethyl)pyrimidin-4-yl]-3-methylmorpholine
CID 59380226
2-[1-(2-chloro-6-morpholin-4-ylpyrimidin-4-yl)cyclopropyl]sulfanylacetamide
CID 143741668
(2-chloro-6-pyrrolidin-1-ylpyrimidin-4-yl)methanol
CID 58336174
2-chloro-4-ethyl-6-pyrrolidin-1-ylpyrimidine
CID 126971307

Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-6-[(5-fluoropyridin-1-ium-2-yl)sulfanylmethyl]pyrimidin-4-yl]morpholine?
The IUPAC name of 4-[2-chloro-6-[(5-fluoropyridin-1-ium-2-yl)sulfanylmethyl]pyrimidin-4-yl]morpholine (CID 143741506) is 4-[2-chloro-6-[(5-fluoropyridin-1-ium-2-yl)sulfanylmethyl]pyrimidin-4-yl]morpholine.
What is the SMILES notation for 4-[2-chloro-6-[(5-fluoropyridin-1-ium-2-yl)sulfanylmethyl]pyrimidin-4-yl]morpholine?
The canonical SMILES for 4-[2-chloro-6-[(5-fluoropyridin-1-ium-2-yl)sulfanylmethyl]pyrimidin-4-yl]morpholine is Fc1ccc(SCc2cc(N3CCOCC3)nc(Cl)n2)[nH+]c1.
What is the InChIKey of 4-[2-chloro-6-[(5-fluoropyridin-1-ium-2-yl)sulfanylmethyl]pyrimidin-4-yl]morpholine?
The InChIKey is SYGQNNDQTRHWKE-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H14ClFN4OS/c15-14-18-11(9-22-13-2-1-10(16)8-17-13)7-12(19-14)20-3-5-21-6-4-20/h1-2,7-8H,3-6,9H2/p+1.
What are the key properties of 4-[2-chloro-6-[(5-fluoropyridin-1-ium-2-yl)sulfanylmethyl]pyrimidin-4-yl]morpholine?
4-[2-chloro-6-[(5-fluoropyridin-1-ium-2-yl)sulfanylmethyl]pyrimidin-4-yl]morpholine has a molecular weight of 341.82 g/mol, XLogP of 2.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-6-[(5-fluoropyridin-1-ium-2-yl)sulfanylmethyl]pyrimidin-4-yl]morpholine is sourced from PubChem (CID 143741506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).