2-fluoro-5-formylbenzonitrile;2-fluoro-5-[[4-(6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]methyl]benzonitrile;methane;4-piperazin-1-yl-1H-pyrimidin-6-one

C34H40F2N10O3 — CID 161156595

IUPAC2-fluoro-5-formylbenzonitrile;2-fluoro-5-[[4-(6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]methyl]benzonitrile;methane;4-piperazin-1-yl-1H-pyrimidin-6-one
SMILESC.C.N#Cc1cc(C=O)ccc1F.N#Cc1cc(CN2CCN(c3cc(=O)[nH]cn3)CC2)ccc1F.O=c1cc(N2CCNCC2)nc[nH]1
InChIInChI=1S/C16H16FN5O.C8H4FNO.C8H12N4O.2CH4/c17-14-2-1-12(7-13(14)9-18)10-21-3-5-22(6-4-21)15-8-16(23)20-11-19-15;9-8-2-1-6(5-11)3-7(8)4-10;13-8-5-7(10-6-11-8)12-3-1-9-2-4-12;;/h1-2,7-8,11H,3-6,10H2,(H,19,20,23);1-3,5H;5-6,9H,1-4H2,(H,10,11,13);2*1H4
InChIKeyUPJKFFYBYJLLCR-UHFFFAOYSA-N
MW674.76 g/mol
LogP3.06
Rot. Bonds5

About 2-fluoro-5-formylbenzonitrile;2-fluoro-5-[[4-(6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]methyl]benzonitrile;methane;4-piperazin-1-yl-1H-pyrimidin-6-one

2-fluoro-5-formylbenzonitrile;2-fluoro-5-[[4-(6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]methyl]benzonitrile;methane;4-piperazin-1-yl-1H-pyrimidin-6-one (PubChem CID 161156595) has the molecular formula C34H40F2N10O3 and a molecular weight of 674.76 g/mol. Its IUPAC name is 2-fluoro-5-formylbenzonitrile;2-fluoro-5-[[4-(6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]methyl]benzonitrile;methane;4-piperazin-1-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-fluoro-5-formylbenzonitrile;2-fluoro-5-[[4-(6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]methyl]benzonitrile;methane;4-piperazin-1-yl-1H-pyrimidin-6-one
PubChem CID161156595
Molecular FormulaC34H40F2N10O3
Molecular Weight674.76 g/mol
Exact Mass674.33
IUPAC Name2-fluoro-5-formylbenzonitrile;2-fluoro-5-[[4-(6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]methyl]benzonitrile;methane;4-piperazin-1-yl-1H-pyrimidin-6-one
SMILESC.C.N#Cc1cc(C=O)ccc1F.N#Cc1cc(CN2CCN(c3cc(=O)[nH]cn3)CC2)ccc1F.O=c1cc(N2CCNCC2)nc[nH]1
InChIInChI=1S/C16H16FN5O.C8H4FNO.C8H12N4O.2CH4/c17-14-2-1-12(7-13(14)9-18)10-21-3-5-22(6-4-21)15-8-16(23)20-11-19-15;9-8-2-1-6(5-11)3-7(8)4-10;13-8-5-7(10-6-11-8)12-3-1-9-2-4-12;;/h1-2,7-8,11H,3-6,10H2,(H,19,20,23);1-3,5H;5-6,9H,1-4H2,(H,10,11,13);2*1H4
InChIKeyUPJKFFYBYJLLCR-UHFFFAOYSA-N
XLogP3.06
TPSA177.90 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.76
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 2-fluoro-5-formylbenzonitrile;2-fluoro-5-[[4-(6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]methyl]benzonitrile;methane;4-piperazin-1-yl-1H-pyrimidin-6-one with MolForge

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Related Compounds

5-fluoro-2-hydroxybenzaldehyde;4-[4-[(5-fluoro-2-hydroxyphenyl)methyl]piperazin-1-yl]-1H-pyrimidin-6-one;4-piperazin-1-yl-1H-pyrimidin-6-one
CID 162255367
4-[4-[(4-bromophenyl)methyl]piperazin-1-yl]-1H-pyrimidin-6-one
CID 171323759
2-(2-fluoro-4-formylphenyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]benzonitrile
CID 86300900
2-[4-(6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]pyridine-3-carbonitrile
CID 171327180
1-[(3-cyano-4-fluorophenyl)methyl]piperidine-4-carboxylic acid
CID 107882866
4-fluoro-3-(piperazin-1-ylmethyl)benzaldehyde
CID 105479101
4-[4-[(2,6-dimethylphenyl)methyl]piperazin-1-yl]-1H-pyrimidin-6-one
CID 135879444
2-fluoro-5-[(5-formyl-2-methoxyphenoxy)methyl]benzonitrile
CID 103895057
2-fluoro-5-(1,4-oxazepan-4-ylmethyl)benzonitrile
CID 103758445
1-[(3-cyano-4-fluorophenyl)methyl]piperidine-4-carbonitrile
CID 113256160
5-[[4-(2-cyanopropan-2-yl)piperazin-1-yl]methyl]-2-fluorobenzonitrile
CID 107881011
propan-2-yl 2-[4-[(3-cyano-4-fluorophenyl)methyl]piperazin-1-yl]-4-methylpyridine-3-carboxylate
CID 67322828

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-formylbenzonitrile;2-fluoro-5-[[4-(6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]methyl]benzonitrile;methane;4-piperazin-1-yl-1H-pyrimidin-6-one?
The IUPAC name of 2-fluoro-5-formylbenzonitrile;2-fluoro-5-[[4-(6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]methyl]benzonitrile;methane;4-piperazin-1-yl-1H-pyrimidin-6-one (CID 161156595) is 2-fluoro-5-formylbenzonitrile;2-fluoro-5-[[4-(6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]methyl]benzonitrile;methane;4-piperazin-1-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-fluoro-5-formylbenzonitrile;2-fluoro-5-[[4-(6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]methyl]benzonitrile;methane;4-piperazin-1-yl-1H-pyrimidin-6-one?
The canonical SMILES for 2-fluoro-5-formylbenzonitrile;2-fluoro-5-[[4-(6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]methyl]benzonitrile;methane;4-piperazin-1-yl-1H-pyrimidin-6-one is C.C.N#Cc1cc(C=O)ccc1F.N#Cc1cc(CN2CCN(c3cc(=O)[nH]cn3)CC2)ccc1F.O=c1cc(N2CCNCC2)nc[nH]1.
What is the InChIKey of 2-fluoro-5-formylbenzonitrile;2-fluoro-5-[[4-(6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]methyl]benzonitrile;methane;4-piperazin-1-yl-1H-pyrimidin-6-one?
The InChIKey is UPJKFFYBYJLLCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN5O.C8H4FNO.C8H12N4O.2CH4/c17-14-2-1-12(7-13(14)9-18)10-21-3-5-22(6-4-21)15-8-16(23)20-11-19-15;9-8-2-1-6(5-11)3-7(8)4-10;13-8-5-7(10-6-11-8)12-3-1-9-2-4-12;;/h1-2,7-8,11H,3-6,10H2,(H,19,20,23);1-3,5H;5-6,9H,1-4H2,(H,10,11,13);2*1H4.
What are the key properties of 2-fluoro-5-formylbenzonitrile;2-fluoro-5-[[4-(6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]methyl]benzonitrile;methane;4-piperazin-1-yl-1H-pyrimidin-6-one?
2-fluoro-5-formylbenzonitrile;2-fluoro-5-[[4-(6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]methyl]benzonitrile;methane;4-piperazin-1-yl-1H-pyrimidin-6-one has a molecular weight of 674.76 g/mol, XLogP of 3.06, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-formylbenzonitrile;2-fluoro-5-[[4-(6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]methyl]benzonitrile;methane;4-piperazin-1-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 161156595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).