4-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-6-methylpyrimidine-2,4-diamine

C13H18N4S — CID 112726778

IUPAC4-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-6-methylpyrimidine-2,4-diamine
SMILESCc1cc(NC(C)c2cc(C)sc2C)nc(N)n1
InChIInChI=1S/C13H18N4S/c1-7-5-12(17-13(14)15-7)16-9(3)11-6-8(2)18-10(11)4/h5-6,9H,1-4H3,(H3,14,15,16,17)
InChIKeyLBWNYDOSOQSIII-UHFFFAOYSA-N
MW262.38 g/mol
LogP3.22
Rot. Bonds3

About 4-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-6-methylpyrimidine-2,4-diamine

4-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-6-methylpyrimidine-2,4-diamine (PubChem CID 112726778) has the molecular formula C13H18N4S and a molecular weight of 262.38 g/mol. Its IUPAC name is 4-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-6-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-6-methylpyrimidine-2,4-diamine
PubChem CID112726778
Molecular FormulaC13H18N4S
Molecular Weight262.38 g/mol
Exact Mass262.13
IUPAC Name4-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-6-methylpyrimidine-2,4-diamine
SMILESCc1cc(NC(C)c2cc(C)sc2C)nc(N)n1
InChIInChI=1S/C13H18N4S/c1-7-5-12(17-13(14)15-7)16-9(3)11-6-8(2)18-10(11)4/h5-6,9H,1-4H3,(H3,14,15,16,17)
InChIKeyLBWNYDOSOQSIII-UHFFFAOYSA-N
XLogP3.22
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-2-methyl-1H-pyrimidin-6-one
CID 136974893
2-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-6-ethoxy-1,3,5-triazine-2,4-diamine
CID 80801788
6-methyl-4-N-(1-pyridin-4-ylethyl)pyrimidine-2,4-diamine
CID 112726063
6-methyl-4-N-[1-(5-methylfuran-2-yl)ethyl]pyrimidine-2,4-diamine
CID 112724390
N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4,5-dimethyl-1,3-thiazol-2-amine
CID 65169277
6-chloro-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]pyrimidin-4-amine
CID 54965289
6-chloro-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-(trifluoromethyl)pyridin-2-amine
CID 102715652
4-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-2-ethyl-1H-pyrimidin-6-one
CID 136974890
5-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-1,3-dimethylpyrazole-4,5-diamine
CID 54964916
N-[1-(2,5-dimethylthiophen-3-yl)ethyl]propan-2-amine
CID 43200633
2-cyclopropyl-4-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-1H-pyrimidin-6-one
CID 136974892
3,5-dichloro-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]aniline
CID 43101504

Frequently Asked Questions

What is the IUPAC name of 4-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-6-methylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-6-methylpyrimidine-2,4-diamine (CID 112726778) is 4-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-6-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-6-methylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-6-methylpyrimidine-2,4-diamine is Cc1cc(NC(C)c2cc(C)sc2C)nc(N)n1.
What is the InChIKey of 4-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-6-methylpyrimidine-2,4-diamine?
The InChIKey is LBWNYDOSOQSIII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4S/c1-7-5-12(17-13(14)15-7)16-9(3)11-6-8(2)18-10(11)4/h5-6,9H,1-4H3,(H3,14,15,16,17).
What are the key properties of 4-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-6-methylpyrimidine-2,4-diamine?
4-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-6-methylpyrimidine-2,4-diamine has a molecular weight of 262.38 g/mol, XLogP of 3.22, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-6-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 112726778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).