3-[4-chloro-6-(methylamino)pyrimidin-5-yl]-2-morpholin-4-ylpropanenitrile

C12H16ClN5O — CID 155687991

IUPAC3-[4-chloro-6-(methylamino)pyrimidin-5-yl]-2-morpholin-4-ylpropanenitrile
SMILESCNc1ncnc(Cl)c1CC(C#N)N1CCOCC1
InChIInChI=1S/C12H16ClN5O/c1-15-12-10(11(13)16-8-17-12)6-9(7-14)18-2-4-19-5-3-18/h8-9H,2-6H2,1H3,(H,15,16,17)
InChIKeyYRJCEYJCDPDTFV-UHFFFAOYSA-N
MW281.75 g/mol
LogP0.94
Rot. Bonds4

About 3-[4-chloro-6-(methylamino)pyrimidin-5-yl]-2-morpholin-4-ylpropanenitrile

3-[4-chloro-6-(methylamino)pyrimidin-5-yl]-2-morpholin-4-ylpropanenitrile (PubChem CID 155687991) has the molecular formula C12H16ClN5O and a molecular weight of 281.75 g/mol. Its IUPAC name is 3-[4-chloro-6-(methylamino)pyrimidin-5-yl]-2-morpholin-4-ylpropanenitrile.

Molecular Properties

Compound Name3-[4-chloro-6-(methylamino)pyrimidin-5-yl]-2-morpholin-4-ylpropanenitrile
PubChem CID155687991
Molecular FormulaC12H16ClN5O
Molecular Weight281.75 g/mol
Exact Mass281.10
IUPAC Name3-[4-chloro-6-(methylamino)pyrimidin-5-yl]-2-morpholin-4-ylpropanenitrile
SMILESCNc1ncnc(Cl)c1CC(C#N)N1CCOCC1
InChIInChI=1S/C12H16ClN5O/c1-15-12-10(11(13)16-8-17-12)6-9(7-14)18-2-4-19-5-3-18/h8-9H,2-6H2,1H3,(H,15,16,17)
InChIKeyYRJCEYJCDPDTFV-UHFFFAOYSA-N
XLogP0.94
TPSA74.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.75
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-chloro-5-propyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-amine
CID 63834076
6-chloro-N-[2-(2,2-difluoroethoxy)ethyl]-5-propylpyrimidin-4-amine
CID 114128777
3-(4,6-Dichloropyrimidin-5-yl)-2-morpholin-4-ylpropanenitrile
CID 155687472
6-chloro-N-(oxan-2-ylmethyl)-5-propylpyrimidin-4-amine
CID 55228553
6-chloro-5-ethyl-N-(1-morpholin-4-ylpropan-2-yl)pyrimidin-4-amine
CID 55229304
2-[(6-Chloro-5-propylpyrimidin-4-yl)-propan-2-ylamino]ethanol
CID 55229503
4-(6-Chloro-5-propylpyrimidin-4-yl)-2-ethylmorpholine
CID 55229682
2-[(6-Chloro-5-propylpyrimidin-4-yl)-pentan-3-ylamino]ethanol
CID 55229696
6-chloro-5-ethyl-N-(2-morpholin-4-ylethyl)pyrimidin-4-amine
CID 55229868
6-chloro-N-(oxan-3-yl)-5-propan-2-ylpyrimidin-4-amine
CID 55230282
4-(6-Chloro-5-propylpyrimidin-4-yl)-2,6-dimethylmorpholine
CID 55230444
4-(6-Chloro-5-propylpyrimidin-4-yl)-2-methylmorpholine
CID 55230446

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-6-(methylamino)pyrimidin-5-yl]-2-morpholin-4-ylpropanenitrile?
The IUPAC name of 3-[4-chloro-6-(methylamino)pyrimidin-5-yl]-2-morpholin-4-ylpropanenitrile (CID 155687991) is 3-[4-chloro-6-(methylamino)pyrimidin-5-yl]-2-morpholin-4-ylpropanenitrile.
What is the SMILES notation for 3-[4-chloro-6-(methylamino)pyrimidin-5-yl]-2-morpholin-4-ylpropanenitrile?
The canonical SMILES for 3-[4-chloro-6-(methylamino)pyrimidin-5-yl]-2-morpholin-4-ylpropanenitrile is CNc1ncnc(Cl)c1CC(C#N)N1CCOCC1.
What is the InChIKey of 3-[4-chloro-6-(methylamino)pyrimidin-5-yl]-2-morpholin-4-ylpropanenitrile?
The InChIKey is YRJCEYJCDPDTFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN5O/c1-15-12-10(11(13)16-8-17-12)6-9(7-14)18-2-4-19-5-3-18/h8-9H,2-6H2,1H3,(H,15,16,17).
What are the key properties of 3-[4-chloro-6-(methylamino)pyrimidin-5-yl]-2-morpholin-4-ylpropanenitrile?
3-[4-chloro-6-(methylamino)pyrimidin-5-yl]-2-morpholin-4-ylpropanenitrile has a molecular weight of 281.75 g/mol, XLogP of 0.94, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-6-(methylamino)pyrimidin-5-yl]-2-morpholin-4-ylpropanenitrile is sourced from PubChem (CID 155687991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).