4-[6-chloro-2-methylsulfanyl-5-[(4-propan-2-yloxyphenyl)methyl]pyrimidin-4-yl]morpholine

C19H24ClN3O2S — CID 1092388

IUPAC4-[6-chloro-2-methylsulfanyl-5-[(4-propan-2-yloxyphenyl)methyl]pyrimidin-4-yl]morpholine
SMILESCSc1nc(Cl)c(Cc2ccc(OC(C)C)cc2)c(N2CCOCC2)n1
InChIInChI=1S/C19H24ClN3O2S/c1-13(2)25-15-6-4-14(5-7-15)12-16-17(20)21-19(26-3)22-18(16)23-8-10-24-11-9-23/h4-7,13H,8-12H2,1-3H3
InChIKeyBROKBQPCAUXVOP-UHFFFAOYSA-N
MW393.94 g/mol
LogP4.07
Rot. Bonds6

About 4-[6-chloro-2-methylsulfanyl-5-[(4-propan-2-yloxyphenyl)methyl]pyrimidin-4-yl]morpholine

4-[6-chloro-2-methylsulfanyl-5-[(4-propan-2-yloxyphenyl)methyl]pyrimidin-4-yl]morpholine (PubChem CID 1092388) has the molecular formula C19H24ClN3O2S and a molecular weight of 393.94 g/mol. Its IUPAC name is 4-[6-chloro-2-methylsulfanyl-5-[(4-propan-2-yloxyphenyl)methyl]pyrimidin-4-yl]morpholine.

Molecular Properties

Compound Name4-[6-chloro-2-methylsulfanyl-5-[(4-propan-2-yloxyphenyl)methyl]pyrimidin-4-yl]morpholine
PubChem CID1092388
Molecular FormulaC19H24ClN3O2S
Molecular Weight393.94 g/mol
Exact Mass393.13
IUPAC Name4-[6-chloro-2-methylsulfanyl-5-[(4-propan-2-yloxyphenyl)methyl]pyrimidin-4-yl]morpholine
SMILESCSc1nc(Cl)c(Cc2ccc(OC(C)C)cc2)c(N2CCOCC2)n1
InChIInChI=1S/C19H24ClN3O2S/c1-13(2)25-15-6-4-14(5-7-15)12-16-17(20)21-19(26-3)22-18(16)23-8-10-24-11-9-23/h4-7,13H,8-12H2,1-3H3
InChIKeyBROKBQPCAUXVOP-UHFFFAOYSA-N
XLogP4.07
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.94
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[6-chloro-2-methylsulfanyl-5-[(4-propan-2-yloxyphenyl)methyl]pyrimidin-4-yl]morpholine?
The IUPAC name of 4-[6-chloro-2-methylsulfanyl-5-[(4-propan-2-yloxyphenyl)methyl]pyrimidin-4-yl]morpholine (CID 1092388) is 4-[6-chloro-2-methylsulfanyl-5-[(4-propan-2-yloxyphenyl)methyl]pyrimidin-4-yl]morpholine.
What is the SMILES notation for 4-[6-chloro-2-methylsulfanyl-5-[(4-propan-2-yloxyphenyl)methyl]pyrimidin-4-yl]morpholine?
The canonical SMILES for 4-[6-chloro-2-methylsulfanyl-5-[(4-propan-2-yloxyphenyl)methyl]pyrimidin-4-yl]morpholine is CSc1nc(Cl)c(Cc2ccc(OC(C)C)cc2)c(N2CCOCC2)n1.
What is the InChIKey of 4-[6-chloro-2-methylsulfanyl-5-[(4-propan-2-yloxyphenyl)methyl]pyrimidin-4-yl]morpholine?
The InChIKey is BROKBQPCAUXVOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN3O2S/c1-13(2)25-15-6-4-14(5-7-15)12-16-17(20)21-19(26-3)22-18(16)23-8-10-24-11-9-23/h4-7,13H,8-12H2,1-3H3.
What are the key properties of 4-[6-chloro-2-methylsulfanyl-5-[(4-propan-2-yloxyphenyl)methyl]pyrimidin-4-yl]morpholine?
4-[6-chloro-2-methylsulfanyl-5-[(4-propan-2-yloxyphenyl)methyl]pyrimidin-4-yl]morpholine has a molecular weight of 393.94 g/mol, XLogP of 4.07, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-chloro-2-methylsulfanyl-5-[(4-propan-2-yloxyphenyl)methyl]pyrimidin-4-yl]morpholine is sourced from PubChem (CID 1092388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).