4-[2-methyl-6-[(3-methylphenyl)methylamino]pyrimidin-4-yl]piperazine-1-carbaldehyde

C18H23N5O — CID 112870995

IUPAC4-[2-methyl-6-[(3-methylphenyl)methylamino]pyrimidin-4-yl]piperazine-1-carbaldehyde
SMILESCc1cccc(CNc2cc(N3CCN(C=O)CC3)nc(C)n2)c1
InChIInChI=1S/C18H23N5O/c1-14-4-3-5-16(10-14)12-19-17-11-18(21-15(2)20-17)23-8-6-22(13-24)7-9-23/h3-5,10-11,13H,6-9,12H2,1-2H3,(H,19,20,21)
InChIKeyGBFYIFOHQPTRDQ-UHFFFAOYSA-N
MW325.42 g/mol
LogP1.98
Rot. Bonds5

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

4-[2-methyl-6-[(3-methylphenyl)methylamino]pyrimidin-4-yl]piperazine-1-carbaldehyde (PubChem CID 112870995) has the molecular formula C18H23N5O and a molecular weight of 325.42 g/mol. Its IUPAC name is 4-[2-methyl-6-[(3-methylphenyl)methylamino]pyrimidin-4-yl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[2-methyl-6-[(3-methylphenyl)methylamino]pyrimidin-4-yl]piperazine-1-carbaldehyde
PubChem CID112870995
Molecular FormulaC18H23N5O
Molecular Weight325.42 g/mol
Exact Mass325.19
IUPAC Name4-[2-methyl-6-[(3-methylphenyl)methylamino]pyrimidin-4-yl]piperazine-1-carbaldehyde
SMILESCc1cccc(CNc2cc(N3CCN(C=O)CC3)nc(C)n2)c1
InChIInChI=1S/C18H23N5O/c1-14-4-3-5-16(10-14)12-19-17-11-18(21-15(2)20-17)23-8-6-22(13-24)7-9-23/h3-5,10-11,13H,6-9,12H2,1-2H3,(H,19,20,21)
InChIKeyGBFYIFOHQPTRDQ-UHFFFAOYSA-N
XLogP1.98
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.42
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-4-N,6-N-bis[(3-methylphenyl)methyl]pyrimidine-4,6-diamine
CID 112871781
N-benzyl-2-methyl-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
CID 112871532
4-[6-(2-ethylanilino)-2-methylpyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112871069
2-methyl-6-(4-methylpiperazin-1-yl)-N-(pyridin-3-ylmethyl)pyrimidin-4-amine
CID 112870708
2-methyl-6-(4-methylpiperazin-1-yl)-N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]pyrimidin-4-amine
CID 108775792
2-methyl-6-[4-(3-methylphenyl)piperazin-1-yl]-N-propylpyrimidin-4-amine
CID 112867225
N-[(4-methoxyphenyl)methyl]-2-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-4-amine
CID 112872910
4-[2-methyl-6-(2-propan-2-ylanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112871073
N-(furan-2-ylmethyl)-2-methyl-6-[4-(3-methylphenyl)piperazin-1-yl]pyrimidin-4-amine
CID 112871352
4-[2-[(3-methylphenyl)methylamino]pyrimidine-5-carbonyl]piperazine-1-carbaldehyde
CID 109254305
4-[6-(2-ethoxyanilino)-2-methylpyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112871098
4-[6-(4-ethylpiperazin-1-yl)-2-methylpyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112870818

Frequently Asked Questions

What is the IUPAC name of 4-[2-methyl-6-[(3-methylphenyl)methylamino]pyrimidin-4-yl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[2-methyl-6-[(3-methylphenyl)methylamino]pyrimidin-4-yl]piperazine-1-carbaldehyde (CID 112870995) is 4-[2-methyl-6-[(3-methylphenyl)methylamino]pyrimidin-4-yl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[2-methyl-6-[(3-methylphenyl)methylamino]pyrimidin-4-yl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[2-methyl-6-[(3-methylphenyl)methylamino]pyrimidin-4-yl]piperazine-1-carbaldehyde is Cc1cccc(CNc2cc(N3CCN(C=O)CC3)nc(C)n2)c1.
What is the InChIKey of 4-[2-methyl-6-[(3-methylphenyl)methylamino]pyrimidin-4-yl]piperazine-1-carbaldehyde?
The InChIKey is GBFYIFOHQPTRDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O/c1-14-4-3-5-16(10-14)12-19-17-11-18(21-15(2)20-17)23-8-6-22(13-24)7-9-23/h3-5,10-11,13H,6-9,12H2,1-2H3,(H,19,20,21).
What are the key properties of 4-[2-methyl-6-[(3-methylphenyl)methylamino]pyrimidin-4-yl]piperazine-1-carbaldehyde?
4-[2-methyl-6-[(3-methylphenyl)methylamino]pyrimidin-4-yl]piperazine-1-carbaldehyde has a molecular weight of 325.42 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methyl-6-[(3-methylphenyl)methylamino]pyrimidin-4-yl]piperazine-1-carbaldehyde is sourced from PubChem (CID 112870995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).