4-[4-phenyl-6-(pyridin-3-ylmethylamino)pyrimidin-2-yl]piperazine-1-carbaldehyde

C21H22N6O — CID 112936616

IUPAC4-[4-phenyl-6-(pyridin-3-ylmethylamino)pyrimidin-2-yl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(c2nc(NCc3cccnc3)cc(-c3ccccc3)n2)CC1
InChIInChI=1S/C21H22N6O/c28-16-26-9-11-27(12-10-26)21-24-19(18-6-2-1-3-7-18)13-20(25-21)23-15-17-5-4-8-22-14-17/h1-8,13-14,16H,9-12,15H2,(H,23,24,25)
InChIKeyCBPGNOAFMFOBNJ-UHFFFAOYSA-N
MW374.45 g/mol
LogP2.43
Rot. Bonds6

About 4-[4-phenyl-6-(pyridin-3-ylmethylamino)pyrimidin-2-yl]piperazine-1-carbaldehyde

4-[4-phenyl-6-(pyridin-3-ylmethylamino)pyrimidin-2-yl]piperazine-1-carbaldehyde (PubChem CID 112936616) has the molecular formula C21H22N6O and a molecular weight of 374.45 g/mol. Its IUPAC name is 4-[4-phenyl-6-(pyridin-3-ylmethylamino)pyrimidin-2-yl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[4-phenyl-6-(pyridin-3-ylmethylamino)pyrimidin-2-yl]piperazine-1-carbaldehyde
PubChem CID112936616
Molecular FormulaC21H22N6O
Molecular Weight374.45 g/mol
Exact Mass374.19
IUPAC Name4-[4-phenyl-6-(pyridin-3-ylmethylamino)pyrimidin-2-yl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(c2nc(NCc3cccnc3)cc(-c3ccccc3)n2)CC1
InChIInChI=1S/C21H22N6O/c28-16-26-9-11-27(12-10-26)21-24-19(18-6-2-1-3-7-18)13-20(25-21)23-15-17-5-4-8-22-14-17/h1-8,13-14,16H,9-12,15H2,(H,23,24,25)
InChIKeyCBPGNOAFMFOBNJ-UHFFFAOYSA-N
XLogP2.43
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.45
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Fanotaprim
CID 134812633
SB-242235
CID 9863367
Jnj-38893777
CID 16742146
N-{6-[3-(Piperazin-1-Yl)phenyl]pyridin-2-Yl}-4-(Trifluoromethyl)pyridin-2-Amine
CID 56947354
Pik-iii
CID 67983123
2-[(3S)-3-aminopiperidin-1-yl]-4-[[2,6-di(propan-2-yl)-4-pyridinyl]amino]pyrimidine-5-carboxamide
CID 145946080
5-Chloro-6-methyl-N-(2-phenylethyl)-2-pyridin-2-ylpyrimidin-4-amine
CID 2740174
2-(6-methylpyridin-2-yl)-N-(pyridin-4-yl)quinazolin-4-amine
CID 10267580
5-(4-(Dimethylamino)phenyl)-6-(6-morpholin-4-ylpyridin-3-ylethynyl)pyrimidin-4-ylamine
CID 11987868
N-[(5-methylpyrimidin-2-yl)methyl]-6-phenyl-2-(pyridin-3-yl)pyrimidin-4-amine
CID 3296768
4-N-benzylpyrido[4,3-d]pyrimidine-4,7-diamine
CID 5328077
N-[4-(benzylamino)pyrido[4,3-d]pyrimidin-7-yl]acetamide
CID 5328248

Frequently Asked Questions

What is the IUPAC name of 4-[4-phenyl-6-(pyridin-3-ylmethylamino)pyrimidin-2-yl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[4-phenyl-6-(pyridin-3-ylmethylamino)pyrimidin-2-yl]piperazine-1-carbaldehyde (CID 112936616) is 4-[4-phenyl-6-(pyridin-3-ylmethylamino)pyrimidin-2-yl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[4-phenyl-6-(pyridin-3-ylmethylamino)pyrimidin-2-yl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[4-phenyl-6-(pyridin-3-ylmethylamino)pyrimidin-2-yl]piperazine-1-carbaldehyde is O=CN1CCN(c2nc(NCc3cccnc3)cc(-c3ccccc3)n2)CC1.
What is the InChIKey of 4-[4-phenyl-6-(pyridin-3-ylmethylamino)pyrimidin-2-yl]piperazine-1-carbaldehyde?
The InChIKey is CBPGNOAFMFOBNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O/c28-16-26-9-11-27(12-10-26)21-24-19(18-6-2-1-3-7-18)13-20(25-21)23-15-17-5-4-8-22-14-17/h1-8,13-14,16H,9-12,15H2,(H,23,24,25).
What are the key properties of 4-[4-phenyl-6-(pyridin-3-ylmethylamino)pyrimidin-2-yl]piperazine-1-carbaldehyde?
4-[4-phenyl-6-(pyridin-3-ylmethylamino)pyrimidin-2-yl]piperazine-1-carbaldehyde has a molecular weight of 374.45 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-phenyl-6-(pyridin-3-ylmethylamino)pyrimidin-2-yl]piperazine-1-carbaldehyde is sourced from PubChem (CID 112936616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).