4-N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-2-methylsulfanylpyrimidine-4,6-diamine

C16H20N4O2S — CID 72870091

IUPAC4-N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-2-methylsulfanylpyrimidine-4,6-diamine
SMILESCOc1ccc2c(c1)OCC(CNc1cc(N)nc(SC)n1)C2
InChIInChI=1S/C16H20N4O2S/c1-21-12-4-3-11-5-10(9-22-13(11)6-12)8-18-15-7-14(17)19-16(20-15)23-2/h3-4,6-7,10H,5,8-9H2,1-2H3,(H3,17,18,19,20)
InChIKeyDPWXFELMHHRWGA-UHFFFAOYSA-N
MW332.43 g/mol
LogP2.45
Rot. Bonds5

About 4-N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-2-methylsulfanylpyrimidine-4,6-diamine

4-N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-2-methylsulfanylpyrimidine-4,6-diamine (PubChem CID 72870091) has the molecular formula C16H20N4O2S and a molecular weight of 332.43 g/mol. Its IUPAC name is 4-N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-2-methylsulfanylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-2-methylsulfanylpyrimidine-4,6-diamine
PubChem CID72870091
Molecular FormulaC16H20N4O2S
Molecular Weight332.43 g/mol
Exact Mass332.13
IUPAC Name4-N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-2-methylsulfanylpyrimidine-4,6-diamine
SMILESCOc1ccc2c(c1)OCC(CNc1cc(N)nc(SC)n1)C2
InChIInChI=1S/C16H20N4O2S/c1-21-12-4-3-11-5-10(9-22-13(11)6-12)8-18-15-7-14(17)19-16(20-15)23-2/h3-4,6-7,10H,5,8-9H2,1-2H3,(H3,17,18,19,20)
InChIKeyDPWXFELMHHRWGA-UHFFFAOYSA-N
XLogP2.45
TPSA82.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-2-methylsulfanylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-2-methylsulfanylpyrimidine-4,6-diamine (CID 72870091) is 4-N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-2-methylsulfanylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-2-methylsulfanylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-2-methylsulfanylpyrimidine-4,6-diamine is COc1ccc2c(c1)OCC(CNc1cc(N)nc(SC)n1)C2.
What is the InChIKey of 4-N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-2-methylsulfanylpyrimidine-4,6-diamine?
The InChIKey is DPWXFELMHHRWGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2S/c1-21-12-4-3-11-5-10(9-22-13(11)6-12)8-18-15-7-14(17)19-16(20-15)23-2/h3-4,6-7,10H,5,8-9H2,1-2H3,(H3,17,18,19,20).
What are the key properties of 4-N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-2-methylsulfanylpyrimidine-4,6-diamine?
4-N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-2-methylsulfanylpyrimidine-4,6-diamine has a molecular weight of 332.43 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-2-methylsulfanylpyrimidine-4,6-diamine is sourced from PubChem (CID 72870091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).