3-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-4-nitrobenzonitrile

C19H22N6O2 — CID 133478614

IUPAC3-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-4-nitrobenzonitrile
SMILESCc1cc(N2CCN(c3cc(C#N)ccc3[N+](=O)[O-])CC2)nc(C(C)C)n1
InChIInChI=1S/C19H22N6O2/c1-13(2)19-21-14(3)10-18(22-19)24-8-6-23(7-9-24)17-11-15(12-20)4-5-16(17)25(26)27/h4-5,10-11,13H,6-9H2,1-3H3
InChIKeyRDKSAXGICLBFDB-UHFFFAOYSA-N
MW366.43 g/mol
LogP3.01
Rot. Bonds4

About 3-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-4-nitrobenzonitrile

3-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-4-nitrobenzonitrile (PubChem CID 133478614) has the molecular formula C19H22N6O2 and a molecular weight of 366.43 g/mol. Its IUPAC name is 3-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-4-nitrobenzonitrile.

Molecular Properties

Compound Name3-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-4-nitrobenzonitrile
PubChem CID133478614
Molecular FormulaC19H22N6O2
Molecular Weight366.43 g/mol
Exact Mass366.18
IUPAC Name3-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-4-nitrobenzonitrile
SMILESCc1cc(N2CCN(c3cc(C#N)ccc3[N+](=O)[O-])CC2)nc(C(C)C)n1
InChIInChI=1S/C19H22N6O2/c1-13(2)19-21-14(3)10-18(22-19)24-8-6-23(7-9-24)17-11-15(12-20)4-5-16(17)25(26)27/h4-5,10-11,13H,6-9H2,1-3H3
InChIKeyRDKSAXGICLBFDB-UHFFFAOYSA-N
XLogP3.01
TPSA99.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.43
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-nitro-3-piperazin-1-ylbenzonitrile
CID 112694733
4-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-3-nitrobenzamide
CID 24508153
3-[4-(4-fluorophenyl)piperazin-1-yl]-4-nitrobenzonitrile
CID 133477894
3-[4-(6-methylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-4-nitrobenzonitrile
CID 133487240
[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone
CID 55433262
4-nitro-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]benzonitrile
CID 133478173
N-(4-methoxy-2-nitrophenyl)-2-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]propanamide
CID 46631289
(4-imidazol-1-yl-3-nitrophenyl)-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 39290287
methyl 1-(5-cyano-2-nitrophenyl)piperidine-4-carboxylate
CID 104714066
3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-nitrobenzonitrile
CID 104713980
3-[4-(2-aminoethyl)piperidin-1-yl]-4-nitrobenzonitrile
CID 104713918
3-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-4-nitrobenzonitrile
CID 133478256

Frequently Asked Questions

What is the IUPAC name of 3-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-4-nitrobenzonitrile?
The IUPAC name of 3-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-4-nitrobenzonitrile (CID 133478614) is 3-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-4-nitrobenzonitrile.
What is the SMILES notation for 3-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-4-nitrobenzonitrile?
The canonical SMILES for 3-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-4-nitrobenzonitrile is Cc1cc(N2CCN(c3cc(C#N)ccc3[N+](=O)[O-])CC2)nc(C(C)C)n1.
What is the InChIKey of 3-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-4-nitrobenzonitrile?
The InChIKey is RDKSAXGICLBFDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O2/c1-13(2)19-21-14(3)10-18(22-19)24-8-6-23(7-9-24)17-11-15(12-20)4-5-16(17)25(26)27/h4-5,10-11,13H,6-9H2,1-3H3.
What are the key properties of 3-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-4-nitrobenzonitrile?
3-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-4-nitrobenzonitrile has a molecular weight of 366.43 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-4-nitrobenzonitrile is sourced from PubChem (CID 133478614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).