2-[4-(aminomethyl)-2-methylphenyl]sulfanylpyrimidine-4,6-diamine

C12H15N5S — CID 63813161

IUPAC2-[4-(aminomethyl)-2-methylphenyl]sulfanylpyrimidine-4,6-diamine
SMILESCc1cc(CN)ccc1Sc1nc(N)cc(N)n1
InChIInChI=1S/C12H15N5S/c1-7-4-8(6-13)2-3-9(7)18-12-16-10(14)5-11(15)17-12/h2-5H,6,13H2,1H3,(H4,14,15,16,17)
InChIKeyOLVPFCPZLKRTLU-UHFFFAOYSA-N
MW261.35 g/mol
LogP1.56
Rot. Bonds3

About 2-[4-(aminomethyl)-2-methylphenyl]sulfanylpyrimidine-4,6-diamine

2-[4-(aminomethyl)-2-methylphenyl]sulfanylpyrimidine-4,6-diamine (PubChem CID 63813161) has the molecular formula C12H15N5S and a molecular weight of 261.35 g/mol. Its IUPAC name is 2-[4-(aminomethyl)-2-methylphenyl]sulfanylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-[4-(aminomethyl)-2-methylphenyl]sulfanylpyrimidine-4,6-diamine
PubChem CID63813161
Molecular FormulaC12H15N5S
Molecular Weight261.35 g/mol
Exact Mass261.10
IUPAC Name2-[4-(aminomethyl)-2-methylphenyl]sulfanylpyrimidine-4,6-diamine
SMILESCc1cc(CN)ccc1Sc1nc(N)cc(N)n1
InChIInChI=1S/C12H15N5S/c1-7-4-8(6-13)2-3-9(7)18-12-16-10(14)5-11(15)17-12/h2-5H,6,13H2,1H3,(H4,14,15,16,17)
InChIKeyOLVPFCPZLKRTLU-UHFFFAOYSA-N
XLogP1.56
TPSA103.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(aminomethyl)-2-chlorophenyl]sulfanylpyrimidine-4,6-diamine
CID 81160707
2-[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-methylphenyl]ethanamine
CID 55238731
[3-methyl-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylphenyl]methanol
CID 65041243
(3-methyl-4-pyridin-2-ylsulfanylphenyl)methanamine
CID 60930294
[3-methyl-4-(2-methylfuran-3-yl)sulfanylphenyl]methanamine
CID 107783293
4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-methylaniline
CID 62304956
[3-chloro-4-(4,6-diaminopyrimidin-2-yl)sulfanylphenyl]methanol
CID 81160433
4-(aminomethyl)-2-methylaniline
CID 18727732
2-[4-(ethylaminomethyl)-2-fluorophenyl]sulfanylpyrimidine-4,6-diamine
CID 63813912
[3-methyl-4-(4-nitrophenyl)sulfanylphenyl]methanamine
CID 63808882
[3-fluoro-4-(5-methylpyrimidin-2-yl)sulfanylphenyl]methanamine
CID 61382947
[3-methyl-4-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]phenyl]methanamine
CID 114484773

Frequently Asked Questions

What is the IUPAC name of 2-[4-(aminomethyl)-2-methylphenyl]sulfanylpyrimidine-4,6-diamine?
The IUPAC name of 2-[4-(aminomethyl)-2-methylphenyl]sulfanylpyrimidine-4,6-diamine (CID 63813161) is 2-[4-(aminomethyl)-2-methylphenyl]sulfanylpyrimidine-4,6-diamine.
What is the SMILES notation for 2-[4-(aminomethyl)-2-methylphenyl]sulfanylpyrimidine-4,6-diamine?
The canonical SMILES for 2-[4-(aminomethyl)-2-methylphenyl]sulfanylpyrimidine-4,6-diamine is Cc1cc(CN)ccc1Sc1nc(N)cc(N)n1.
What is the InChIKey of 2-[4-(aminomethyl)-2-methylphenyl]sulfanylpyrimidine-4,6-diamine?
The InChIKey is OLVPFCPZLKRTLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5S/c1-7-4-8(6-13)2-3-9(7)18-12-16-10(14)5-11(15)17-12/h2-5H,6,13H2,1H3,(H4,14,15,16,17).
What are the key properties of 2-[4-(aminomethyl)-2-methylphenyl]sulfanylpyrimidine-4,6-diamine?
2-[4-(aminomethyl)-2-methylphenyl]sulfanylpyrimidine-4,6-diamine has a molecular weight of 261.35 g/mol, XLogP of 1.56, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(aminomethyl)-2-methylphenyl]sulfanylpyrimidine-4,6-diamine is sourced from PubChem (CID 63813161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).