4-N-[(5-ethylthiophen-2-yl)methyl]-5-methylpyrimidine-4,6-diamine

C12H16N4S — CID 114137465

IUPAC4-N-[(5-ethylthiophen-2-yl)methyl]-5-methylpyrimidine-4,6-diamine
SMILESCCc1ccc(CNc2ncnc(N)c2C)s1
InChIInChI=1S/C12H16N4S/c1-3-9-4-5-10(17-9)6-14-12-8(2)11(13)15-7-16-12/h4-5,7H,3,6H2,1-2H3,(H3,13,14,15,16)
InChIKeyPMTSODHOWJTJAM-UHFFFAOYSA-N
MW248.35 g/mol
LogP2.60
Rot. Bonds4

About 4-N-[(5-ethylthiophen-2-yl)methyl]-5-methylpyrimidine-4,6-diamine

4-N-[(5-ethylthiophen-2-yl)methyl]-5-methylpyrimidine-4,6-diamine (PubChem CID 114137465) has the molecular formula C12H16N4S and a molecular weight of 248.35 g/mol. Its IUPAC name is 4-N-[(5-ethylthiophen-2-yl)methyl]-5-methylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-[(5-ethylthiophen-2-yl)methyl]-5-methylpyrimidine-4,6-diamine
PubChem CID114137465
Molecular FormulaC12H16N4S
Molecular Weight248.35 g/mol
Exact Mass248.11
IUPAC Name4-N-[(5-ethylthiophen-2-yl)methyl]-5-methylpyrimidine-4,6-diamine
SMILESCCc1ccc(CNc2ncnc(N)c2C)s1
InChIInChI=1S/C12H16N4S/c1-3-9-4-5-10(17-9)6-14-12-8(2)11(13)15-7-16-12/h4-5,7H,3,6H2,1-2H3,(H3,13,14,15,16)
InChIKeyPMTSODHOWJTJAM-UHFFFAOYSA-N
XLogP2.60
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-N-[(5-ethylthiophen-2-yl)methyl]-5-methylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-[(5-ethylthiophen-2-yl)methyl]-5-methylpyrimidine-4,6-diamine (CID 114137465) is 4-N-[(5-ethylthiophen-2-yl)methyl]-5-methylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-[(5-ethylthiophen-2-yl)methyl]-5-methylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-[(5-ethylthiophen-2-yl)methyl]-5-methylpyrimidine-4,6-diamine is CCc1ccc(CNc2ncnc(N)c2C)s1.
What is the InChIKey of 4-N-[(5-ethylthiophen-2-yl)methyl]-5-methylpyrimidine-4,6-diamine?
The InChIKey is PMTSODHOWJTJAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4S/c1-3-9-4-5-10(17-9)6-14-12-8(2)11(13)15-7-16-12/h4-5,7H,3,6H2,1-2H3,(H3,13,14,15,16).
What are the key properties of 4-N-[(5-ethylthiophen-2-yl)methyl]-5-methylpyrimidine-4,6-diamine?
4-N-[(5-ethylthiophen-2-yl)methyl]-5-methylpyrimidine-4,6-diamine has a molecular weight of 248.35 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(5-ethylthiophen-2-yl)methyl]-5-methylpyrimidine-4,6-diamine is sourced from PubChem (CID 114137465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).