5-chloro-6-ethyl-N-[1-(3-methylsulfanyl-2H-1,4-benzoxazin-6-yl)ethyl]pyrimidin-4-amine

C17H19ClN4OS — CID 67793318

IUPAC5-chloro-6-ethyl-N-[1-(3-methylsulfanyl-2H-1,4-benzoxazin-6-yl)ethyl]pyrimidin-4-amine
SMILESCCc1ncnc(NC(C)c2ccc3c(c2)N=C(SC)CO3)c1Cl
InChIInChI=1S/C17H19ClN4OS/c1-4-12-16(18)17(20-9-19-12)21-10(2)11-5-6-14-13(7-11)22-15(24-3)8-23-14/h5-7,9-10H,4,8H2,1-3H3,(H,19,20,21)
InChIKeyBAYLUPYZEDDJID-UHFFFAOYSA-N
MW362.89 g/mol
LogP4.65
Rot. Bonds4

About 5-chloro-6-ethyl-N-[1-(3-methylsulfanyl-2H-1,4-benzoxazin-6-yl)ethyl]pyrimidin-4-amine

5-chloro-6-ethyl-N-[1-(3-methylsulfanyl-2H-1,4-benzoxazin-6-yl)ethyl]pyrimidin-4-amine (PubChem CID 67793318) has the molecular formula C17H19ClN4OS and a molecular weight of 362.89 g/mol. Its IUPAC name is 5-chloro-6-ethyl-N-[1-(3-methylsulfanyl-2H-1,4-benzoxazin-6-yl)ethyl]pyrimidin-4-amine.

Molecular Properties

Compound Name5-chloro-6-ethyl-N-[1-(3-methylsulfanyl-2H-1,4-benzoxazin-6-yl)ethyl]pyrimidin-4-amine
PubChem CID67793318
Molecular FormulaC17H19ClN4OS
Molecular Weight362.89 g/mol
Exact Mass362.10
IUPAC Name5-chloro-6-ethyl-N-[1-(3-methylsulfanyl-2H-1,4-benzoxazin-6-yl)ethyl]pyrimidin-4-amine
SMILESCCc1ncnc(NC(C)c2ccc3c(c2)N=C(SC)CO3)c1Cl
InChIInChI=1S/C17H19ClN4OS/c1-4-12-16(18)17(20-9-19-12)21-10(2)11-5-6-14-13(7-11)22-15(24-3)8-23-14/h5-7,9-10H,4,8H2,1-3H3,(H,19,20,21)
InChIKeyBAYLUPYZEDDJID-UHFFFAOYSA-N
XLogP4.65
TPSA59.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.89
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-ethyl-N-[1-(3-methylsulfanyl-2H-1,4-benzoxazin-6-yl)ethyl]pyrimidin-4-amine?
The IUPAC name of 5-chloro-6-ethyl-N-[1-(3-methylsulfanyl-2H-1,4-benzoxazin-6-yl)ethyl]pyrimidin-4-amine (CID 67793318) is 5-chloro-6-ethyl-N-[1-(3-methylsulfanyl-2H-1,4-benzoxazin-6-yl)ethyl]pyrimidin-4-amine.
What is the SMILES notation for 5-chloro-6-ethyl-N-[1-(3-methylsulfanyl-2H-1,4-benzoxazin-6-yl)ethyl]pyrimidin-4-amine?
The canonical SMILES for 5-chloro-6-ethyl-N-[1-(3-methylsulfanyl-2H-1,4-benzoxazin-6-yl)ethyl]pyrimidin-4-amine is CCc1ncnc(NC(C)c2ccc3c(c2)N=C(SC)CO3)c1Cl.
What is the InChIKey of 5-chloro-6-ethyl-N-[1-(3-methylsulfanyl-2H-1,4-benzoxazin-6-yl)ethyl]pyrimidin-4-amine?
The InChIKey is BAYLUPYZEDDJID-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4OS/c1-4-12-16(18)17(20-9-19-12)21-10(2)11-5-6-14-13(7-11)22-15(24-3)8-23-14/h5-7,9-10H,4,8H2,1-3H3,(H,19,20,21).
What are the key properties of 5-chloro-6-ethyl-N-[1-(3-methylsulfanyl-2H-1,4-benzoxazin-6-yl)ethyl]pyrimidin-4-amine?
5-chloro-6-ethyl-N-[1-(3-methylsulfanyl-2H-1,4-benzoxazin-6-yl)ethyl]pyrimidin-4-amine has a molecular weight of 362.89 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-ethyl-N-[1-(3-methylsulfanyl-2H-1,4-benzoxazin-6-yl)ethyl]pyrimidin-4-amine is sourced from PubChem (CID 67793318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).