1-[4-[(4-methoxyphenyl)methylamino]pyrimidin-2-yl]-5-methylpyrazole-4-carbaldehyde

C17H17N5O2 — CID 18520498

IUPAC1-[4-[(4-methoxyphenyl)methylamino]pyrimidin-2-yl]-5-methylpyrazole-4-carbaldehyde
SMILESCOc1ccc(CNc2ccnc(-n3ncc(C=O)c3C)n2)cc1
InChIInChI=1S/C17H17N5O2/c1-12-14(11-23)10-20-22(12)17-18-8-7-16(21-17)19-9-13-3-5-15(24-2)6-4-13/h3-8,10-11H,9H2,1-2H3,(H,18,19,21)
InChIKeyQHIUGJKQOSWDCN-UHFFFAOYSA-N
MW323.36 g/mol
LogP2.40
Rot. Bonds6

About 1-[4-[(4-methoxyphenyl)methylamino]pyrimidin-2-yl]-5-methylpyrazole-4-carbaldehyde

1-[4-[(4-methoxyphenyl)methylamino]pyrimidin-2-yl]-5-methylpyrazole-4-carbaldehyde (PubChem CID 18520498) has the molecular formula C17H17N5O2 and a molecular weight of 323.36 g/mol. Its IUPAC name is 1-[4-[(4-methoxyphenyl)methylamino]pyrimidin-2-yl]-5-methylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-[4-[(4-methoxyphenyl)methylamino]pyrimidin-2-yl]-5-methylpyrazole-4-carbaldehyde
PubChem CID18520498
Molecular FormulaC17H17N5O2
Molecular Weight323.36 g/mol
Exact Mass323.14
IUPAC Name1-[4-[(4-methoxyphenyl)methylamino]pyrimidin-2-yl]-5-methylpyrazole-4-carbaldehyde
SMILESCOc1ccc(CNc2ccnc(-n3ncc(C=O)c3C)n2)cc1
InChIInChI=1S/C17H17N5O2/c1-12-14(11-23)10-20-22(12)17-18-8-7-16(21-17)19-9-13-3-5-15(24-2)6-4-13/h3-8,10-11H,9H2,1-2H3,(H,18,19,21)
InChIKeyQHIUGJKQOSWDCN-UHFFFAOYSA-N
XLogP2.40
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[4-chloro-6-[(4-methoxyphenyl)methylamino]pyrimidin-2-yl]-5-ethylpyrazole-4-carbaldehyde
CID 18520504
2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-[(4-methylphenyl)methyl]pyrimidin-4-amine
CID 112890301
2-N-[(4-methoxyphenyl)methyl]-4-N-[(4-methylphenyl)methyl]pyrimidine-2,4-diamine
CID 112890248
2-hydrazinyl-N-[(4-methoxyphenyl)methyl]pyrimidin-4-amine
CID 18520488
3-chloro-6-[(4-methoxyphenyl)methylamino]pyridazine-4-carbaldehyde
CID 121245197
2-N-[2-(4-methoxyphenoxy)ethyl]-4-N-[(4-methoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 112892411
N-[(4-methoxyphenyl)methyl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)-1,2,4-triazin-5-amine
CID 112951053
2-N-butyl-4-N-[(4-methoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 112883016
ethyl 1-[6-[(4-methoxyphenyl)methylamino]pyridazin-3-yl]-5-methylpyrazole-4-carboxylate
CID 141302909
2-N-[(4-methoxyphenyl)methyl]-4-N-(2-methylpropyl)pyrimidine-2,4-diamine
CID 112883171
4-N-[2-(4-methoxyphenyl)ethyl]-2-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine
CID 112893825
4-N-[(4-methoxyphenyl)methyl]-2-N-(pyridin-2-ylmethyl)pyrimidine-2,4-diamine
CID 112892381

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-methoxyphenyl)methylamino]pyrimidin-2-yl]-5-methylpyrazole-4-carbaldehyde?
The IUPAC name of 1-[4-[(4-methoxyphenyl)methylamino]pyrimidin-2-yl]-5-methylpyrazole-4-carbaldehyde (CID 18520498) is 1-[4-[(4-methoxyphenyl)methylamino]pyrimidin-2-yl]-5-methylpyrazole-4-carbaldehyde.
What is the SMILES notation for 1-[4-[(4-methoxyphenyl)methylamino]pyrimidin-2-yl]-5-methylpyrazole-4-carbaldehyde?
The canonical SMILES for 1-[4-[(4-methoxyphenyl)methylamino]pyrimidin-2-yl]-5-methylpyrazole-4-carbaldehyde is COc1ccc(CNc2ccnc(-n3ncc(C=O)c3C)n2)cc1.
What is the InChIKey of 1-[4-[(4-methoxyphenyl)methylamino]pyrimidin-2-yl]-5-methylpyrazole-4-carbaldehyde?
The InChIKey is QHIUGJKQOSWDCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O2/c1-12-14(11-23)10-20-22(12)17-18-8-7-16(21-17)19-9-13-3-5-15(24-2)6-4-13/h3-8,10-11H,9H2,1-2H3,(H,18,19,21).
What are the key properties of 1-[4-[(4-methoxyphenyl)methylamino]pyrimidin-2-yl]-5-methylpyrazole-4-carbaldehyde?
1-[4-[(4-methoxyphenyl)methylamino]pyrimidin-2-yl]-5-methylpyrazole-4-carbaldehyde has a molecular weight of 323.36 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-methoxyphenyl)methylamino]pyrimidin-2-yl]-5-methylpyrazole-4-carbaldehyde is sourced from PubChem (CID 18520498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).