2-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]pyrimidine-4,6-diamine

C14H16N4OS — CID 66360414

IUPAC2-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]pyrimidine-4,6-diamine
SMILESCc1ccc2c(c1)CC(CSc1nc(N)cc(N)n1)O2
InChIInChI=1S/C14H16N4OS/c1-8-2-3-11-9(4-8)5-10(19-11)7-20-14-17-12(15)6-13(16)18-14/h2-4,6,10H,5,7H2,1H3,(H4,15,16,17,18)
InChIKeyVXJBIZAOCMHBOB-UHFFFAOYSA-N
MW288.38 g/mol
LogP2.05
Rot. Bonds3

About 2-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]pyrimidine-4,6-diamine

2-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]pyrimidine-4,6-diamine (PubChem CID 66360414) has the molecular formula C14H16N4OS and a molecular weight of 288.38 g/mol. Its IUPAC name is 2-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]pyrimidine-4,6-diamine
PubChem CID66360414
Molecular FormulaC14H16N4OS
Molecular Weight288.38 g/mol
Exact Mass288.10
IUPAC Name2-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]pyrimidine-4,6-diamine
SMILESCc1ccc2c(c1)CC(CSc1nc(N)cc(N)n1)O2
InChIInChI=1S/C14H16N4OS/c1-8-2-3-11-9(4-8)5-10(19-11)7-20-14-17-12(15)6-13(16)18-14/h2-4,6,10H,5,7H2,1H3,(H4,15,16,17,18)
InChIKeyVXJBIZAOCMHBOB-UHFFFAOYSA-N
XLogP2.05
TPSA87.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.38
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]pyrimidine-4,6-diamine with MolForge

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Related Compounds

2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]pyrimidine-4,6-diamine
CID 66360415
4-bromo-2-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]aniline
CID 79533799
2-methyl-6-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]aniline
CID 79146573
6-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]pyridin-3-amine
CID 66361759
3-chloro-4-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]aniline
CID 66360029
2-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]-4-methylaniline
CID 79142409
4-fluoro-2-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]aniline
CID 79148989
3-fluoro-5-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]aniline
CID 66361379
3-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]butan-1-amine
CID 66362723
[4-ethyl-5-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine
CID 66361188
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methanamine
CID 106372983
2-(5-methyl-2,3-dihydro-1-benzofuran-2-yl)ethanol
CID 117200722

Frequently Asked Questions

What is the IUPAC name of 2-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]pyrimidine-4,6-diamine?
The IUPAC name of 2-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]pyrimidine-4,6-diamine (CID 66360414) is 2-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 2-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]pyrimidine-4,6-diamine?
The canonical SMILES for 2-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]pyrimidine-4,6-diamine is Cc1ccc2c(c1)CC(CSc1nc(N)cc(N)n1)O2.
What is the InChIKey of 2-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]pyrimidine-4,6-diamine?
The InChIKey is VXJBIZAOCMHBOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4OS/c1-8-2-3-11-9(4-8)5-10(19-11)7-20-14-17-12(15)6-13(16)18-14/h2-4,6,10H,5,7H2,1H3,(H4,15,16,17,18).
What are the key properties of 2-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]pyrimidine-4,6-diamine?
2-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]pyrimidine-4,6-diamine has a molecular weight of 288.38 g/mol, XLogP of 2.05, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 66360414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).