4-amino-2-[[1-[(3,5-diethoxyphenyl)methyl]piperidin-4-yl]amino]pyrimidine-5-carbonitrile

C21H28N6O2 — CID 68779068

IUPAC4-amino-2-[[1-[(3,5-diethoxyphenyl)methyl]piperidin-4-yl]amino]pyrimidine-5-carbonitrile
SMILESCCOc1cc(CN2CCC(Nc3ncc(C#N)c(N)n3)CC2)cc(OCC)c1
InChIInChI=1S/C21H28N6O2/c1-3-28-18-9-15(10-19(11-18)29-4-2)14-27-7-5-17(6-8-27)25-21-24-13-16(12-22)20(23)26-21/h9-11,13,17H,3-8,14H2,1-2H3,(H3,23,24,25,26)
InChIKeyARFKOJFRVTVOAN-UHFFFAOYSA-N
MW396.50 g/mol
LogP2.80
Rot. Bonds8

About 4-amino-2-[[1-[(3,5-diethoxyphenyl)methyl]piperidin-4-yl]amino]pyrimidine-5-carbonitrile

4-amino-2-[[1-[(3,5-diethoxyphenyl)methyl]piperidin-4-yl]amino]pyrimidine-5-carbonitrile (PubChem CID 68779068) has the molecular formula C21H28N6O2 and a molecular weight of 396.50 g/mol. Its IUPAC name is 4-amino-2-[[1-[(3,5-diethoxyphenyl)methyl]piperidin-4-yl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-2-[[1-[(3,5-diethoxyphenyl)methyl]piperidin-4-yl]amino]pyrimidine-5-carbonitrile
PubChem CID68779068
Molecular FormulaC21H28N6O2
Molecular Weight396.50 g/mol
Exact Mass396.23
IUPAC Name4-amino-2-[[1-[(3,5-diethoxyphenyl)methyl]piperidin-4-yl]amino]pyrimidine-5-carbonitrile
SMILESCCOc1cc(CN2CCC(Nc3ncc(C#N)c(N)n3)CC2)cc(OCC)c1
InChIInChI=1S/C21H28N6O2/c1-3-28-18-9-15(10-19(11-18)29-4-2)14-27-7-5-17(6-8-27)25-21-24-13-16(12-22)20(23)26-21/h9-11,13,17H,3-8,14H2,1-2H3,(H3,23,24,25,26)
InChIKeyARFKOJFRVTVOAN-UHFFFAOYSA-N
XLogP2.80
TPSA109.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.50
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-amino-2-[(1-propylpyrrolidin-3-yl)amino]pyrimidine-5-carbonitrile
CID 131892795
4-amino-2-(cyclopropylamino)pyrimidine-5-carbonitrile
CID 25020947
4-amino-2-(cyclohexylamino)pyrimidine-5-carbonitrile
CID 4163635
8-chloro-N-[1-[(3,5-diethoxyphenyl)methyl]piperidin-4-yl]quinolin-2-amine
CID 67401361
N-[1-[[3,5-di(propan-2-yloxy)phenyl]methyl]piperidin-4-yl]-4,6-dimethylpyrimidin-2-amine
CID 68784815
1-[1-[(3,5-diethoxyphenyl)methyl]piperidin-4-yl]-2-[5-(4-methoxyphenyl)pyrimidin-2-yl]-1-[1-[5-(4-methoxyphenyl)pyrimidin-2-yl]piperidin-4-yl]hydrazine;dihydrochloride
CID 68967196
4-[[4-[[5-bromo-4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]benzoic acid
CID 67339924
N-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-5-(4-methoxyphenyl)pyrimidin-2-amine
CID 68781594
ethyl 4-[4-(4-cyanophenyl)-2,6-dimethylphenoxy]-2-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]amino]pyrimidine-5-carboxylate
CID 177379213
N-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-5,5,7,7-tetramethylfuro[3,4-d]pyrimidin-2-amine
CID 68782738
2-N-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]-5,7-dimethylpyrido[2,3-d]pyrimidine-2,4-diamine
CID 176671273
N-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]-5-ethylpyrimidin-2-amine
CID 68781049

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[[1-[(3,5-diethoxyphenyl)methyl]piperidin-4-yl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-2-[[1-[(3,5-diethoxyphenyl)methyl]piperidin-4-yl]amino]pyrimidine-5-carbonitrile (CID 68779068) is 4-amino-2-[[1-[(3,5-diethoxyphenyl)methyl]piperidin-4-yl]amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-2-[[1-[(3,5-diethoxyphenyl)methyl]piperidin-4-yl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-2-[[1-[(3,5-diethoxyphenyl)methyl]piperidin-4-yl]amino]pyrimidine-5-carbonitrile is CCOc1cc(CN2CCC(Nc3ncc(C#N)c(N)n3)CC2)cc(OCC)c1.
What is the InChIKey of 4-amino-2-[[1-[(3,5-diethoxyphenyl)methyl]piperidin-4-yl]amino]pyrimidine-5-carbonitrile?
The InChIKey is ARFKOJFRVTVOAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O2/c1-3-28-18-9-15(10-19(11-18)29-4-2)14-27-7-5-17(6-8-27)25-21-24-13-16(12-22)20(23)26-21/h9-11,13,17H,3-8,14H2,1-2H3,(H3,23,24,25,26).
What are the key properties of 4-amino-2-[[1-[(3,5-diethoxyphenyl)methyl]piperidin-4-yl]amino]pyrimidine-5-carbonitrile?
4-amino-2-[[1-[(3,5-diethoxyphenyl)methyl]piperidin-4-yl]amino]pyrimidine-5-carbonitrile has a molecular weight of 396.50 g/mol, XLogP of 2.80, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[[1-[(3,5-diethoxyphenyl)methyl]piperidin-4-yl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 68779068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).