N-[[2-(4-ethylsulfanylphenyl)pyrimidin-4-yl]methyl]propan-2-amine

C16H21N3S — CID 106849745

IUPACN-[[2-(4-ethylsulfanylphenyl)pyrimidin-4-yl]methyl]propan-2-amine
SMILESCCSc1ccc(-c2nccc(CNC(C)C)n2)cc1
InChIInChI=1S/C16H21N3S/c1-4-20-15-7-5-13(6-8-15)16-17-10-9-14(19-16)11-18-12(2)3/h5-10,12,18H,4,11H2,1-3H3
InChIKeySQSNHGDABSKJPD-UHFFFAOYSA-N
MW287.43 g/mol
LogP3.75
Rot. Bonds6

About N-[[2-(4-ethylsulfanylphenyl)pyrimidin-4-yl]methyl]propan-2-amine

N-[[2-(4-ethylsulfanylphenyl)pyrimidin-4-yl]methyl]propan-2-amine (PubChem CID 106849745) has the molecular formula C16H21N3S and a molecular weight of 287.43 g/mol. Its IUPAC name is N-[[2-(4-ethylsulfanylphenyl)pyrimidin-4-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[2-(4-ethylsulfanylphenyl)pyrimidin-4-yl]methyl]propan-2-amine
PubChem CID106849745
Molecular FormulaC16H21N3S
Molecular Weight287.43 g/mol
Exact Mass287.15
IUPAC NameN-[[2-(4-ethylsulfanylphenyl)pyrimidin-4-yl]methyl]propan-2-amine
SMILESCCSc1ccc(-c2nccc(CNC(C)C)n2)cc1
InChIInChI=1S/C16H21N3S/c1-4-20-15-7-5-13(6-8-15)16-17-10-9-14(19-16)11-18-12(2)3/h5-10,12,18H,4,11H2,1-3H3
InChIKeySQSNHGDABSKJPD-UHFFFAOYSA-N
XLogP3.75
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2-pyrimidin-2-ylpyrimidin-4-yl)methyl]propan-2-amine
CID 55114824
N-[[2-(3,4,5-trifluorophenyl)pyrimidin-4-yl]methyl]propan-2-amine
CID 62749520
N-[[2-(furan-2-yl)pyrimidin-4-yl]methyl]propan-2-amine
CID 62747932
N-[[2-(4-ethylsulfanylphenyl)-1H-imidazol-5-yl]methyl]propan-2-amine
CID 106849877
N-[[2-(3-methylfuran-2-yl)pyrimidin-4-yl]methyl]propan-2-amine
CID 113455494
N-[[2-(butan-2-ylsulfanylmethyl)pyrimidin-4-yl]methyl]propan-2-amine
CID 65141143
N-[(2-bromopyrimidin-4-yl)methyl]propan-2-amine
CID 130113665
N-[(4-ethylpyrimidin-2-yl)methyl]propan-2-amine
CID 116898565
N-[[2-(4-propan-2-ylphenyl)pyrimidin-4-yl]methyl]cyclopropanamine
CID 62749529
N-[[2-(4-chlorophenyl)pyrimidin-4-yl]methyl]-2-methylpropan-1-amine
CID 62747587
methyl (2S)-2-[(2-phenylpyrimidin-4-yl)methylamino]propanoate
CID 167991231
N-[[2-(4-methoxyphenyl)pyrimidin-4-yl]methyl]propan-1-amine
CID 62747200

Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-ethylsulfanylphenyl)pyrimidin-4-yl]methyl]propan-2-amine?
The IUPAC name of N-[[2-(4-ethylsulfanylphenyl)pyrimidin-4-yl]methyl]propan-2-amine (CID 106849745) is N-[[2-(4-ethylsulfanylphenyl)pyrimidin-4-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[2-(4-ethylsulfanylphenyl)pyrimidin-4-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[2-(4-ethylsulfanylphenyl)pyrimidin-4-yl]methyl]propan-2-amine is CCSc1ccc(-c2nccc(CNC(C)C)n2)cc1.
What is the InChIKey of N-[[2-(4-ethylsulfanylphenyl)pyrimidin-4-yl]methyl]propan-2-amine?
The InChIKey is SQSNHGDABSKJPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3S/c1-4-20-15-7-5-13(6-8-15)16-17-10-9-14(19-16)11-18-12(2)3/h5-10,12,18H,4,11H2,1-3H3.
What are the key properties of N-[[2-(4-ethylsulfanylphenyl)pyrimidin-4-yl]methyl]propan-2-amine?
N-[[2-(4-ethylsulfanylphenyl)pyrimidin-4-yl]methyl]propan-2-amine has a molecular weight of 287.43 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4-ethylsulfanylphenyl)pyrimidin-4-yl]methyl]propan-2-amine is sourced from PubChem (CID 106849745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).