4-[[[6-[[(3S)-oxan-3-yl]amino]pyrimidin-4-yl]amino]methyl]benzonitrile

C17H19N5O — CID 129333914

IUPAC4-[[[6-[[(3S)-oxan-3-yl]amino]pyrimidin-4-yl]amino]methyl]benzonitrile
SMILESN#Cc1ccc(CNc2cc(N[C@H]3CCCOC3)ncn2)cc1
InChIInChI=1S/C17H19N5O/c18-9-13-3-5-14(6-4-13)10-19-16-8-17(21-12-20-16)22-15-2-1-7-23-11-15/h3-6,8,12,15H,1-2,7,10-11H2,(H2,19,20,21,22)/t15-/m0/s1
InChIKeyGLILDRWPMVPTTE-HNNXBMFYSA-N
MW309.37 g/mol
LogP2.55
Rot. Bonds5

About 4-[[[6-[[(3S)-oxan-3-yl]amino]pyrimidin-4-yl]amino]methyl]benzonitrile

4-[[[6-[[(3S)-oxan-3-yl]amino]pyrimidin-4-yl]amino]methyl]benzonitrile (PubChem CID 129333914) has the molecular formula C17H19N5O and a molecular weight of 309.37 g/mol. Its IUPAC name is 4-[[[6-[[(3S)-oxan-3-yl]amino]pyrimidin-4-yl]amino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[[6-[[(3S)-oxan-3-yl]amino]pyrimidin-4-yl]amino]methyl]benzonitrile
PubChem CID129333914
Molecular FormulaC17H19N5O
Molecular Weight309.37 g/mol
Exact Mass309.16
IUPAC Name4-[[[6-[[(3S)-oxan-3-yl]amino]pyrimidin-4-yl]amino]methyl]benzonitrile
SMILESN#Cc1ccc(CNc2cc(N[C@H]3CCCOC3)ncn2)cc1
InChIInChI=1S/C17H19N5O/c18-9-13-3-5-14(6-4-13)10-19-16-8-17(21-12-20-16)22-15-2-1-7-23-11-15/h3-6,8,12,15H,1-2,7,10-11H2,(H2,19,20,21,22)/t15-/m0/s1
InChIKeyGLILDRWPMVPTTE-HNNXBMFYSA-N
XLogP2.55
TPSA82.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[[[6-[[(3S)-oxan-3-yl]amino]pyrimidin-4-yl]amino]methyl]benzonitrile with MolForge

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Related Compounds

4-N-(oxan-3-yl)-6-N-(thiophen-2-ylmethyl)pyrimidine-4,6-diamine
CID 129005899
6-N-(2-methyl-2-methylsulfanylpropyl)-4-N-[(3R)-oxan-3-yl]pyrimidine-4,6-diamine
CID 129333149
4-N-cyclohexyl-6-N-[(4-fluorophenyl)methyl]pyrimidine-4,6-diamine
CID 112856201
6-N-[2-(2-methylpyrazol-3-yl)ethyl]-4-N-[(3S)-oxan-3-yl]pyrimidine-4,6-diamine
CID 129337250
6-N-[2-(2-methylpyrazol-3-yl)ethyl]-4-N-[(3R)-oxan-3-yl]pyrimidine-4,6-diamine
CID 129337249
4-[[(6-methylsulfanylpyrimidin-4-yl)amino]methyl]benzonitrile
CID 106972638
4-N-[(2S,6R)-2,6-dimethyloxan-4-yl]-6-N-[(3R)-oxan-3-yl]pyrimidine-4,6-diamine
CID 129333350
4-[[6-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]amino]benzonitrile
CID 112860045
(1R)-2-[[6-[[(3R)-oxan-3-yl]amino]pyrimidin-4-yl]amino]-1-thiophen-3-ylethanol
CID 129335231
2-methyl-1-methylsulfanyl-3-[[6-(oxan-3-ylamino)pyrimidin-4-yl]amino]propan-2-ol
CID 128992657
(2R)-2-methyl-1-methylsulfanyl-3-[[6-[[(3R)-oxan-3-yl]amino]pyrimidin-4-yl]amino]propan-2-ol
CID 129336267
6-N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-4-N-[(3R)-oxan-3-yl]pyrimidine-4,6-diamine
CID 129330565

Frequently Asked Questions

What is the IUPAC name of 4-[[[6-[[(3S)-oxan-3-yl]amino]pyrimidin-4-yl]amino]methyl]benzonitrile?
The IUPAC name of 4-[[[6-[[(3S)-oxan-3-yl]amino]pyrimidin-4-yl]amino]methyl]benzonitrile (CID 129333914) is 4-[[[6-[[(3S)-oxan-3-yl]amino]pyrimidin-4-yl]amino]methyl]benzonitrile.
What is the SMILES notation for 4-[[[6-[[(3S)-oxan-3-yl]amino]pyrimidin-4-yl]amino]methyl]benzonitrile?
The canonical SMILES for 4-[[[6-[[(3S)-oxan-3-yl]amino]pyrimidin-4-yl]amino]methyl]benzonitrile is N#Cc1ccc(CNc2cc(N[C@H]3CCCOC3)ncn2)cc1.
What is the InChIKey of 4-[[[6-[[(3S)-oxan-3-yl]amino]pyrimidin-4-yl]amino]methyl]benzonitrile?
The InChIKey is GLILDRWPMVPTTE-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H19N5O/c18-9-13-3-5-14(6-4-13)10-19-16-8-17(21-12-20-16)22-15-2-1-7-23-11-15/h3-6,8,12,15H,1-2,7,10-11H2,(H2,19,20,21,22)/t15-/m0/s1.
What are the key properties of 4-[[[6-[[(3S)-oxan-3-yl]amino]pyrimidin-4-yl]amino]methyl]benzonitrile?
4-[[[6-[[(3S)-oxan-3-yl]amino]pyrimidin-4-yl]amino]methyl]benzonitrile has a molecular weight of 309.37 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[6-[[(3S)-oxan-3-yl]amino]pyrimidin-4-yl]amino]methyl]benzonitrile is sourced from PubChem (CID 129333914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).