3-[5-methanimidoyl-6-(methylamino)-2-pyridin-4-ylpyrimidin-4-yl]oxybenzaldehyde

C18H15N5O2 — CID 146581669

IUPAC3-[5-methanimidoyl-6-(methylamino)-2-pyridin-4-ylpyrimidin-4-yl]oxybenzaldehyde
SMILES[H]/N=C/c1c(NC)nc(-c2ccncc2)nc1Oc1cccc(C=O)c1
InChIInChI=1S/C18H15N5O2/c1-20-17-15(10-19)18(25-14-4-2-3-12(9-14)11-24)23-16(22-17)13-5-7-21-8-6-13/h2-11,19H,1H3,(H,20,22,23)/b19-10+
InChIKeyQJFARROPWFJDHJ-VXLYETTFSA-N
MW333.35 g/mol
LogP3.18
Rot. Bonds6

About 3-[5-methanimidoyl-6-(methylamino)-2-pyridin-4-ylpyrimidin-4-yl]oxybenzaldehyde

3-[5-methanimidoyl-6-(methylamino)-2-pyridin-4-ylpyrimidin-4-yl]oxybenzaldehyde (PubChem CID 146581669) has the molecular formula C18H15N5O2 and a molecular weight of 333.35 g/mol. Its IUPAC name is 3-[5-methanimidoyl-6-(methylamino)-2-pyridin-4-ylpyrimidin-4-yl]oxybenzaldehyde.

Molecular Properties

Compound Name3-[5-methanimidoyl-6-(methylamino)-2-pyridin-4-ylpyrimidin-4-yl]oxybenzaldehyde
PubChem CID146581669
Molecular FormulaC18H15N5O2
Molecular Weight333.35 g/mol
Exact Mass333.12
IUPAC Name3-[5-methanimidoyl-6-(methylamino)-2-pyridin-4-ylpyrimidin-4-yl]oxybenzaldehyde
SMILES[H]/N=C/c1c(NC)nc(-c2ccncc2)nc1Oc1cccc(C=O)c1
InChIInChI=1S/C18H15N5O2/c1-20-17-15(10-19)18(25-14-4-2-3-12(9-14)11-24)23-16(22-17)13-5-7-21-8-6-13/h2-11,19H,1H3,(H,20,22,23)/b19-10+
InChIKeyQJFARROPWFJDHJ-VXLYETTFSA-N
XLogP3.18
TPSA100.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.35
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-(2-pyridin-4-ylquinazolin-4-yl)oxybenzaldehyde
CID 31525629
3-(3,5-dimethoxyphenoxy)benzaldehyde
CID 63944242
ethyl 2-(3-formylphenoxy)pyridine-3-carboxylate
CID 54074518
3-(6-chloro-2-methylpyrimidin-4-yl)oxybenzaldehyde
CID 52875059
3-(trideuterio(113C)methoxy)benzaldehyde
CID 165416828
3-(6,7-dimethoxyquinazolin-4-yl)oxybenzaldehyde
CID 76847933
3-(2,4,5-trichlorophenoxy)benzaldehyde
CID 63942666
3-(4-bromophenoxy)benzaldehyde;ethane
CID 143176303
3-(3-methoxypyrazin-2-yl)benzaldehyde
CID 104516184
methyl 4-(2-pyridin-4-ylquinazolin-4-yl)oxybenzoate
CID 1383405
3-(quinolin-8-ylmethoxy)benzaldehyde
CID 28775093
3-(3-oxopropoxy)benzaldehyde
CID 63040628

Frequently Asked Questions

What is the IUPAC name of 3-[5-methanimidoyl-6-(methylamino)-2-pyridin-4-ylpyrimidin-4-yl]oxybenzaldehyde?
The IUPAC name of 3-[5-methanimidoyl-6-(methylamino)-2-pyridin-4-ylpyrimidin-4-yl]oxybenzaldehyde (CID 146581669) is 3-[5-methanimidoyl-6-(methylamino)-2-pyridin-4-ylpyrimidin-4-yl]oxybenzaldehyde.
What is the SMILES notation for 3-[5-methanimidoyl-6-(methylamino)-2-pyridin-4-ylpyrimidin-4-yl]oxybenzaldehyde?
The canonical SMILES for 3-[5-methanimidoyl-6-(methylamino)-2-pyridin-4-ylpyrimidin-4-yl]oxybenzaldehyde is [H]/N=C/c1c(NC)nc(-c2ccncc2)nc1Oc1cccc(C=O)c1.
What is the InChIKey of 3-[5-methanimidoyl-6-(methylamino)-2-pyridin-4-ylpyrimidin-4-yl]oxybenzaldehyde?
The InChIKey is QJFARROPWFJDHJ-VXLYETTFSA-N. The full InChI is InChI=1S/C18H15N5O2/c1-20-17-15(10-19)18(25-14-4-2-3-12(9-14)11-24)23-16(22-17)13-5-7-21-8-6-13/h2-11,19H,1H3,(H,20,22,23)/b19-10+.
What are the key properties of 3-[5-methanimidoyl-6-(methylamino)-2-pyridin-4-ylpyrimidin-4-yl]oxybenzaldehyde?
3-[5-methanimidoyl-6-(methylamino)-2-pyridin-4-ylpyrimidin-4-yl]oxybenzaldehyde has a molecular weight of 333.35 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-methanimidoyl-6-(methylamino)-2-pyridin-4-ylpyrimidin-4-yl]oxybenzaldehyde is sourced from PubChem (CID 146581669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).