6-(3-chloro-2-methylphenyl)-4-N-[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]ethyl]pyrimidine-2,4-diamine

C18H20ClN5OS — CID 118559455

IUPAC6-(3-chloro-2-methylphenyl)-4-N-[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]ethyl]pyrimidine-2,4-diamine
SMILESCc1cc(CSCCNc2cc(-c3cccc(Cl)c3C)nc(N)n2)no1
InChIInChI=1S/C18H20ClN5OS/c1-11-8-13(24-25-11)10-26-7-6-21-17-9-16(22-18(20)23-17)14-4-3-5-15(19)12(14)2/h3-5,8-9H,6-7,10H2,1-2H3,(H3,20,21,22,23)
InChIKeyPDCAHRWZQQEQKX-UHFFFAOYSA-N
MW389.91 g/mol
LogP4.33
Rot. Bonds7

About 6-(3-chloro-2-methylphenyl)-4-N-[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]ethyl]pyrimidine-2,4-diamine

6-(3-chloro-2-methylphenyl)-4-N-[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]ethyl]pyrimidine-2,4-diamine (PubChem CID 118559455) has the molecular formula C18H20ClN5OS and a molecular weight of 389.91 g/mol. Its IUPAC name is 6-(3-chloro-2-methylphenyl)-4-N-[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]ethyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-(3-chloro-2-methylphenyl)-4-N-[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]ethyl]pyrimidine-2,4-diamine
PubChem CID118559455
Molecular FormulaC18H20ClN5OS
Molecular Weight389.91 g/mol
Exact Mass389.11
IUPAC Name6-(3-chloro-2-methylphenyl)-4-N-[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]ethyl]pyrimidine-2,4-diamine
SMILESCc1cc(CSCCNc2cc(-c3cccc(Cl)c3C)nc(N)n2)no1
InChIInChI=1S/C18H20ClN5OS/c1-11-8-13(24-25-11)10-26-7-6-21-17-9-16(22-18(20)23-17)14-4-3-5-15(19)12(14)2/h3-5,8-9H,6-7,10H2,1-2H3,(H3,20,21,22,23)
InChIKeyPDCAHRWZQQEQKX-UHFFFAOYSA-N
XLogP4.33
TPSA89.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.91
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(3-chloro-2-methylphenyl)-4-N-[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]ethyl]pyrimidine-2,4-diamine?
The IUPAC name of 6-(3-chloro-2-methylphenyl)-4-N-[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]ethyl]pyrimidine-2,4-diamine (CID 118559455) is 6-(3-chloro-2-methylphenyl)-4-N-[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]ethyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 6-(3-chloro-2-methylphenyl)-4-N-[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]ethyl]pyrimidine-2,4-diamine?
The canonical SMILES for 6-(3-chloro-2-methylphenyl)-4-N-[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]ethyl]pyrimidine-2,4-diamine is Cc1cc(CSCCNc2cc(-c3cccc(Cl)c3C)nc(N)n2)no1.
What is the InChIKey of 6-(3-chloro-2-methylphenyl)-4-N-[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]ethyl]pyrimidine-2,4-diamine?
The InChIKey is PDCAHRWZQQEQKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN5OS/c1-11-8-13(24-25-11)10-26-7-6-21-17-9-16(22-18(20)23-17)14-4-3-5-15(19)12(14)2/h3-5,8-9H,6-7,10H2,1-2H3,(H3,20,21,22,23).
What are the key properties of 6-(3-chloro-2-methylphenyl)-4-N-[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]ethyl]pyrimidine-2,4-diamine?
6-(3-chloro-2-methylphenyl)-4-N-[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]ethyl]pyrimidine-2,4-diamine has a molecular weight of 389.91 g/mol, XLogP of 4.33, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chloro-2-methylphenyl)-4-N-[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]ethyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 118559455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).