6-N,2-diethyl-4-N-(thiolan-3-ylmethyl)pyrimidine-4,6-diamine

C13H22N4S — CID 107298863

IUPAC6-N,2-diethyl-4-N-(thiolan-3-ylmethyl)pyrimidine-4,6-diamine
SMILESCCNc1cc(NCC2CCSC2)nc(CC)n1
InChIInChI=1S/C13H22N4S/c1-3-11-16-12(14-4-2)7-13(17-11)15-8-10-5-6-18-9-10/h7,10H,3-6,8-9H2,1-2H3,(H2,14,15,16,17)
InChIKeyIXBCXGZUXABJFR-UHFFFAOYSA-N
MW266.41 g/mol
LogP2.64
Rot. Bonds6

About 6-N,2-diethyl-4-N-(thiolan-3-ylmethyl)pyrimidine-4,6-diamine

6-N,2-diethyl-4-N-(thiolan-3-ylmethyl)pyrimidine-4,6-diamine (PubChem CID 107298863) has the molecular formula C13H22N4S and a molecular weight of 266.41 g/mol. Its IUPAC name is 6-N,2-diethyl-4-N-(thiolan-3-ylmethyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N,2-diethyl-4-N-(thiolan-3-ylmethyl)pyrimidine-4,6-diamine
PubChem CID107298863
Molecular FormulaC13H22N4S
Molecular Weight266.41 g/mol
Exact Mass266.16
IUPAC Name6-N,2-diethyl-4-N-(thiolan-3-ylmethyl)pyrimidine-4,6-diamine
SMILESCCNc1cc(NCC2CCSC2)nc(CC)n1
InChIInChI=1S/C13H22N4S/c1-3-11-16-12(14-4-2)7-13(17-11)15-8-10-5-6-18-9-10/h7,10H,3-6,8-9H2,1-2H3,(H2,14,15,16,17)
InChIKeyIXBCXGZUXABJFR-UHFFFAOYSA-N
XLogP2.64
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.41
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-N,2-diethyl-4-N-[(1-methylpiperidin-4-yl)methyl]pyrimidine-4,6-diamine
CID 80935176
6-N,2-diethyl-4-N-[(1-methylpyrrolidin-3-yl)methyl]pyrimidine-4,6-diamine
CID 80933549
2-hydrazinyl-6-methyl-N-(thiolan-3-ylmethyl)pyrimidin-4-amine
CID 107298910
2-ethyl-4-N-[(4-ethylcyclohexyl)methyl]-6-N-methylpyrimidine-4,6-diamine
CID 80934958
4-N-(cyclopentylmethyl)-2-ethyl-6-N-propylpyrimidine-4,6-diamine
CID 80933194
2-ethyl-4-N-[(4-methylcyclohexyl)methyl]-6-N-propylpyrimidine-4,6-diamine
CID 80940788
2-N-propyl-4-N-(thiolan-3-ylmethyl)-6-(trifluoromethyl)pyrimidine-2,4-diamine
CID 107298718
6-N,2-diethyl-4-N-(oxan-2-ylmethyl)pyrimidine-4,6-diamine
CID 80934388
6-hydrazinyl-2-phenyl-N-(thiolan-3-ylmethyl)pyrimidin-4-amine
CID 107298890
6-N-ethyl-2-(methoxymethyl)-4-N-(thiolan-3-yl)pyrimidine-4,6-diamine
CID 103065321
4-N-cyclooctyl-6-N,2-diethylpyrimidine-4,6-diamine
CID 80933432
4-N-(cyclopentylmethyl)-2-ethylpyrimidine-4,6-diamine
CID 80933112

Frequently Asked Questions

What is the IUPAC name of 6-N,2-diethyl-4-N-(thiolan-3-ylmethyl)pyrimidine-4,6-diamine?
The IUPAC name of 6-N,2-diethyl-4-N-(thiolan-3-ylmethyl)pyrimidine-4,6-diamine (CID 107298863) is 6-N,2-diethyl-4-N-(thiolan-3-ylmethyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 6-N,2-diethyl-4-N-(thiolan-3-ylmethyl)pyrimidine-4,6-diamine?
The canonical SMILES for 6-N,2-diethyl-4-N-(thiolan-3-ylmethyl)pyrimidine-4,6-diamine is CCNc1cc(NCC2CCSC2)nc(CC)n1.
What is the InChIKey of 6-N,2-diethyl-4-N-(thiolan-3-ylmethyl)pyrimidine-4,6-diamine?
The InChIKey is IXBCXGZUXABJFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4S/c1-3-11-16-12(14-4-2)7-13(17-11)15-8-10-5-6-18-9-10/h7,10H,3-6,8-9H2,1-2H3,(H2,14,15,16,17).
What are the key properties of 6-N,2-diethyl-4-N-(thiolan-3-ylmethyl)pyrimidine-4,6-diamine?
6-N,2-diethyl-4-N-(thiolan-3-ylmethyl)pyrimidine-4,6-diamine has a molecular weight of 266.41 g/mol, XLogP of 2.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N,2-diethyl-4-N-(thiolan-3-ylmethyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 107298863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).