3-[methyl-[2-methylsulfanyl-6-(propylamino)pyrimidin-4-yl]amino]butanenitrile

C13H21N5S — CID 80829045

IUPAC3-[methyl-[2-methylsulfanyl-6-(propylamino)pyrimidin-4-yl]amino]butanenitrile
SMILESCCCNc1cc(N(C)C(C)CC#N)nc(SC)n1
InChIInChI=1S/C13H21N5S/c1-5-8-15-11-9-12(17-13(16-11)19-4)18(3)10(2)6-7-14/h9-10H,5-6,8H2,1-4H3,(H,15,16,17)
InChIKeyHGYFNNFISFWJMP-UHFFFAOYSA-N
MW279.41 g/mol
LogP2.76
Rot. Bonds7

About 3-[methyl-[2-methylsulfanyl-6-(propylamino)pyrimidin-4-yl]amino]butanenitrile

3-[methyl-[2-methylsulfanyl-6-(propylamino)pyrimidin-4-yl]amino]butanenitrile (PubChem CID 80829045) has the molecular formula C13H21N5S and a molecular weight of 279.41 g/mol. Its IUPAC name is 3-[methyl-[2-methylsulfanyl-6-(propylamino)pyrimidin-4-yl]amino]butanenitrile.

Molecular Properties

Compound Name3-[methyl-[2-methylsulfanyl-6-(propylamino)pyrimidin-4-yl]amino]butanenitrile
PubChem CID80829045
Molecular FormulaC13H21N5S
Molecular Weight279.41 g/mol
Exact Mass279.15
IUPAC Name3-[methyl-[2-methylsulfanyl-6-(propylamino)pyrimidin-4-yl]amino]butanenitrile
SMILESCCCNc1cc(N(C)C(C)CC#N)nc(SC)n1
InChIInChI=1S/C13H21N5S/c1-5-8-15-11-9-12(17-13(16-11)19-4)18(3)10(2)6-7-14/h9-10H,5-6,8H2,1-4H3,(H,15,16,17)
InChIKeyHGYFNNFISFWJMP-UHFFFAOYSA-N
XLogP2.76
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.41
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[methyl-[2-propyl-6-(propylamino)pyrimidin-4-yl]amino]butanenitrile
CID 80955556
4-N-(1-methoxypropan-2-yl)-4-N-methyl-2-methylsulfanyl-6-N-propylpyrimidine-4,6-diamine
CID 80809385
4-N-(3,3-dimethylbutan-2-yl)-4-N-methyl-2-methylsulfanyl-6-N-propylpyrimidine-4,6-diamine
CID 80815078
4-N,4-N-dimethyl-2-methylsulfanyl-6-N-propylpyrimidine-4,6-diamine
CID 80765397
4-N-butyl-4-N-methyl-2-methylsulfanyl-6-N-propylpyrimidine-4,6-diamine
CID 80753744
4-N-butan-2-yl-6-N-ethyl-4-N-methyl-2-methylsulfanylpyrimidine-4,6-diamine
CID 80774336
3-[methyl-[6-(propylamino)pyrazin-2-yl]amino]butanenitrile
CID 80828763
4-N-methyl-2-methylsulfanyl-4-N-phenyl-6-N-propylpyrimidine-4,6-diamine
CID 80767422
4-N-methyl-2-methylsulfanyl-6-N-propyl-4-N-(2,2,2-trifluoroethyl)pyrimidine-4,6-diamine
CID 80791496
2-[cyanomethyl-[6-(ethylamino)-2-methylsulfanylpyrimidin-4-yl]amino]acetonitrile
CID 80753887
6-N-methyl-2-methylsulfanyl-4-N-propylpyrimidine-4,6-diamine
CID 80765356
3-[(6-hydrazinyl-2-propylpyrimidin-4-yl)-methylamino]butanenitrile
CID 80947733

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[2-methylsulfanyl-6-(propylamino)pyrimidin-4-yl]amino]butanenitrile?
The IUPAC name of 3-[methyl-[2-methylsulfanyl-6-(propylamino)pyrimidin-4-yl]amino]butanenitrile (CID 80829045) is 3-[methyl-[2-methylsulfanyl-6-(propylamino)pyrimidin-4-yl]amino]butanenitrile.
What is the SMILES notation for 3-[methyl-[2-methylsulfanyl-6-(propylamino)pyrimidin-4-yl]amino]butanenitrile?
The canonical SMILES for 3-[methyl-[2-methylsulfanyl-6-(propylamino)pyrimidin-4-yl]amino]butanenitrile is CCCNc1cc(N(C)C(C)CC#N)nc(SC)n1.
What is the InChIKey of 3-[methyl-[2-methylsulfanyl-6-(propylamino)pyrimidin-4-yl]amino]butanenitrile?
The InChIKey is HGYFNNFISFWJMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5S/c1-5-8-15-11-9-12(17-13(16-11)19-4)18(3)10(2)6-7-14/h9-10H,5-6,8H2,1-4H3,(H,15,16,17).
What are the key properties of 3-[methyl-[2-methylsulfanyl-6-(propylamino)pyrimidin-4-yl]amino]butanenitrile?
3-[methyl-[2-methylsulfanyl-6-(propylamino)pyrimidin-4-yl]amino]butanenitrile has a molecular weight of 279.41 g/mol, XLogP of 2.76, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[2-methylsulfanyl-6-(propylamino)pyrimidin-4-yl]amino]butanenitrile is sourced from PubChem (CID 80829045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).