3-[[5-amino-6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile

C18H21N7O — CID 19141414

IUPAC3-[[5-amino-6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile
SMILESCOc1ccc(CNc2ncnc(N(CCC#N)CCC#N)c2N)cc1
InChIInChI=1S/C18H21N7O/c1-26-15-6-4-14(5-7-15)12-22-17-16(21)18(24-13-23-17)25(10-2-8-19)11-3-9-20/h4-7,13H,2-3,10-12,21H2,1H3,(H,22,23,24)
InChIKeyINDUHBCUUPLNMH-UHFFFAOYSA-N
MW351.41 g/mol
LogP2.31
Rot. Bonds9

About 3-[[5-amino-6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile

3-[[5-amino-6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile (PubChem CID 19141414) has the molecular formula C18H21N7O and a molecular weight of 351.41 g/mol. Its IUPAC name is 3-[[5-amino-6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile.

Molecular Properties

Compound Name3-[[5-amino-6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile
PubChem CID19141414
Molecular FormulaC18H21N7O
Molecular Weight351.41 g/mol
Exact Mass351.18
IUPAC Name3-[[5-amino-6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile
SMILESCOc1ccc(CNc2ncnc(N(CCC#N)CCC#N)c2N)cc1
InChIInChI=1S/C18H21N7O/c1-26-15-6-4-14(5-7-15)12-22-17-16(21)18(24-13-23-17)25(10-2-8-19)11-3-9-20/h4-7,13H,2-3,10-12,21H2,1H3,(H,22,23,24)
InChIKeyINDUHBCUUPLNMH-UHFFFAOYSA-N
XLogP2.31
TPSA123.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[[5-amino-6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile with MolForge

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Related Compounds

3-[[5-amino-6-(benzylamino)pyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile
CID 19136157
3-[[5-amino-6-(2-methoxyethylamino)pyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile
CID 19141479
4-N-(2-methoxyphenyl)-6-N-[(4-methoxyphenyl)methyl]pyrimidine-4,5,6-triamine
CID 19142555
4-N-[(4-methoxyphenyl)methyl]-6-phenoxypyrimidine-4,5-diamine
CID 19142606
3-[[5-amino-6-(2-phenylhydrazinyl)pyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile
CID 19141426
6-(4-bromophenoxy)-4-N-[(4-methoxyphenyl)methyl]pyrimidine-4,5-diamine
CID 19142658
4-N-(furan-2-ylmethyl)-6-N-[(4-methoxyphenyl)methyl]pyrimidine-4,5,6-triamine
CID 19142538
3-[[5-amino-6-(cyclopentylamino)pyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile
CID 19141537
dimethyl 5-[[5-amino-6-[bis(2-cyanoethyl)amino]pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 22547605
6-(furan-2-yl)-4-N-[(4-methoxyphenyl)methyl]pyrimidine-4,5-diamine
CID 46906950
3-[[5-amino-6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile
CID 19141538
4-N,4-N-dibenzyl-6-N-[(4-methylphenyl)methyl]pyrimidine-4,5,6-triamine
CID 19136416

Frequently Asked Questions

What is the IUPAC name of 3-[[5-amino-6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile?
The IUPAC name of 3-[[5-amino-6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile (CID 19141414) is 3-[[5-amino-6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile.
What is the SMILES notation for 3-[[5-amino-6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile?
The canonical SMILES for 3-[[5-amino-6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile is COc1ccc(CNc2ncnc(N(CCC#N)CCC#N)c2N)cc1.
What is the InChIKey of 3-[[5-amino-6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile?
The InChIKey is INDUHBCUUPLNMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N7O/c1-26-15-6-4-14(5-7-15)12-22-17-16(21)18(24-13-23-17)25(10-2-8-19)11-3-9-20/h4-7,13H,2-3,10-12,21H2,1H3,(H,22,23,24).
What are the key properties of 3-[[5-amino-6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile?
3-[[5-amino-6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile has a molecular weight of 351.41 g/mol, XLogP of 2.31, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-amino-6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile is sourced from PubChem (CID 19141414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).