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

C16H20N6O — CID 112914660

IUPAC4-[4-methyl-6-(pyridin-3-ylmethylamino)pyrimidin-2-yl]piperazine-1-carbaldehyde
SMILESCc1cc(NCc2cccnc2)nc(N2CCN(C=O)CC2)n1
InChIInChI=1S/C16H20N6O/c1-13-9-15(18-11-14-3-2-4-17-10-14)20-16(19-13)22-7-5-21(12-23)6-8-22/h2-4,9-10,12H,5-8,11H2,1H3,(H,18,19,20)
InChIKeyQPQHUGBSPBHJEM-UHFFFAOYSA-N
MW312.38 g/mol
LogP1.07
Rot. Bonds5

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

4-[4-methyl-6-(pyridin-3-ylmethylamino)pyrimidin-2-yl]piperazine-1-carbaldehyde (PubChem CID 112914660) has the molecular formula C16H20N6O and a molecular weight of 312.38 g/mol. Its IUPAC name is 4-[4-methyl-6-(pyridin-3-ylmethylamino)pyrimidin-2-yl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[4-methyl-6-(pyridin-3-ylmethylamino)pyrimidin-2-yl]piperazine-1-carbaldehyde
PubChem CID112914660
Molecular FormulaC16H20N6O
Molecular Weight312.38 g/mol
Exact Mass312.17
IUPAC Name4-[4-methyl-6-(pyridin-3-ylmethylamino)pyrimidin-2-yl]piperazine-1-carbaldehyde
SMILESCc1cc(NCc2cccnc2)nc(N2CCN(C=O)CC2)n1
InChIInChI=1S/C16H20N6O/c1-13-9-15(18-11-14-3-2-4-17-10-14)20-16(19-13)22-7-5-21(12-23)6-8-22/h2-4,9-10,12H,5-8,11H2,1H3,(H,18,19,20)
InChIKeyQPQHUGBSPBHJEM-UHFFFAOYSA-N
XLogP1.07
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.38
LogP ≤ 51.07
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

4-[4-phenyl-6-(pyridin-3-ylmethylamino)pyrimidin-2-yl]piperazine-1-carbaldehyde
CID 112936616
6-methyl-2-morpholin-4-yl-N-(pyridin-3-ylmethyl)pyrimidin-4-amine
CID 112912257
4-[4-[(4-fluorophenyl)methylamino]-6-methylpyrimidin-2-yl]piperazine-1-carbaldehyde
CID 112914652
6-methyl-2-(3-methylpiperidin-1-yl)-N-(pyridin-3-ylmethyl)pyrimidin-4-amine
CID 112919450
2-(4-methylpiperazin-1-yl)-6-phenyl-N-(pyridin-3-ylmethyl)pyrimidin-4-amine
CID 112936355
4-[4-(benzylamino)-6-phenylpyrimidin-2-yl]piperazine-1-carbaldehyde
CID 112936607
2-morpholin-4-yl-6-phenyl-N-(pyridin-3-ylmethyl)pyrimidin-4-amine
CID 112935500
4-[4-[2-(2-fluorophenyl)ethylamino]-6-methylpyrimidin-2-yl]piperazine-1-carbaldehyde
CID 112914664
6-methyl-2-N-phenyl-4-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine
CID 112919456
2-methyl-6-(4-methylpiperazin-1-yl)-N-(pyridin-3-ylmethyl)pyrimidin-4-amine
CID 112870708
N-benzyl-2-(4-benzylpiperidin-1-yl)-6-methylpyrimidin-4-amine
CID 112915514
4-[4-[2-(1H-indol-3-yl)ethylamino]-6-methylpyrimidin-2-yl]piperazine-1-carbaldehyde
CID 112914675

Frequently Asked Questions

What is the IUPAC name of 4-[4-methyl-6-(pyridin-3-ylmethylamino)pyrimidin-2-yl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[4-methyl-6-(pyridin-3-ylmethylamino)pyrimidin-2-yl]piperazine-1-carbaldehyde (CID 112914660) is 4-[4-methyl-6-(pyridin-3-ylmethylamino)pyrimidin-2-yl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[4-methyl-6-(pyridin-3-ylmethylamino)pyrimidin-2-yl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[4-methyl-6-(pyridin-3-ylmethylamino)pyrimidin-2-yl]piperazine-1-carbaldehyde is Cc1cc(NCc2cccnc2)nc(N2CCN(C=O)CC2)n1.
What is the InChIKey of 4-[4-methyl-6-(pyridin-3-ylmethylamino)pyrimidin-2-yl]piperazine-1-carbaldehyde?
The InChIKey is QPQHUGBSPBHJEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O/c1-13-9-15(18-11-14-3-2-4-17-10-14)20-16(19-13)22-7-5-21(12-23)6-8-22/h2-4,9-10,12H,5-8,11H2,1H3,(H,18,19,20).
What are the key properties of 4-[4-methyl-6-(pyridin-3-ylmethylamino)pyrimidin-2-yl]piperazine-1-carbaldehyde?
4-[4-methyl-6-(pyridin-3-ylmethylamino)pyrimidin-2-yl]piperazine-1-carbaldehyde has a molecular weight of 312.38 g/mol, XLogP of 1.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-methyl-6-(pyridin-3-ylmethylamino)pyrimidin-2-yl]piperazine-1-carbaldehyde is sourced from PubChem (CID 112914660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).