(2S)-2-[[6-[4-(methylamino)phenoxy]pyrimidin-4-yl]amino]propanal

C14H16N4O2 — CID 170194458

IUPAC(2S)-2-[[6-[4-(methylamino)phenoxy]pyrimidin-4-yl]amino]propanal
SMILESCNc1ccc(Oc2cc(N[C@@H](C)C=O)ncn2)cc1
InChIInChI=1S/C14H16N4O2/c1-10(8-19)18-13-7-14(17-9-16-13)20-12-5-3-11(15-2)4-6-12/h3-10,15H,1-2H3,(H,16,17,18)/t10-/m0/s1
InChIKeyQEROGOCQYXJOMX-JTQLQIEISA-N
MW272.31 g/mol
LogP2.31
Rot. Bonds6

About (2S)-2-[[6-[4-(methylamino)phenoxy]pyrimidin-4-yl]amino]propanal

(2S)-2-[[6-[4-(methylamino)phenoxy]pyrimidin-4-yl]amino]propanal (PubChem CID 170194458) has the molecular formula C14H16N4O2 and a molecular weight of 272.31 g/mol. Its IUPAC name is (2S)-2-[[6-[4-(methylamino)phenoxy]pyrimidin-4-yl]amino]propanal.

Molecular Properties

Compound Name(2S)-2-[[6-[4-(methylamino)phenoxy]pyrimidin-4-yl]amino]propanal
PubChem CID170194458
Molecular FormulaC14H16N4O2
Molecular Weight272.31 g/mol
Exact Mass272.13
IUPAC Name(2S)-2-[[6-[4-(methylamino)phenoxy]pyrimidin-4-yl]amino]propanal
SMILESCNc1ccc(Oc2cc(N[C@@H](C)C=O)ncn2)cc1
InChIInChI=1S/C14H16N4O2/c1-10(8-19)18-13-7-14(17-9-16-13)20-12-5-3-11(15-2)4-6-12/h3-10,15H,1-2H3,(H,16,17,18)/t10-/m0/s1
InChIKeyQEROGOCQYXJOMX-JTQLQIEISA-N
XLogP2.31
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-(4-chlorophenoxy)-N-methylpyrimidin-4-amine
CID 80864046
N-methyl-6-(4-methylsulfonylphenoxy)pyrimidin-4-amine
CID 80875896
[4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]methanol
CID 80871140
N-methyl-6-(4-propoxyphenoxy)pyrimidin-4-amine
CID 80881018
(2S)-2-[[6-[4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]amino]propanamide
CID 155201127
N-ethyl-6-(4-methoxyphenoxy)pyrimidin-4-amine
CID 80870346
4-[4-(methylamino)phenoxy]-1H-pyrimidin-6-one
CID 114580982
2-[4-(methylamino)phenoxy]pyridine-4-carboxamide
CID 61028473
(2R)-2-[(6-ethoxypyrimidin-4-yl)amino]-N-methylpropanamide
CID 133485696
4-chloro-6-(4-propan-2-ylphenoxy)pyrimidine
CID 60726025
6-(3-bromo-4-fluorophenoxy)-N-methylpyrimidin-4-amine
CID 83236952
6-(4-methylsulfonylphenoxy)-N-propylpyrimidin-4-amine
CID 80874772

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[6-[4-(methylamino)phenoxy]pyrimidin-4-yl]amino]propanal?
The IUPAC name of (2S)-2-[[6-[4-(methylamino)phenoxy]pyrimidin-4-yl]amino]propanal (CID 170194458) is (2S)-2-[[6-[4-(methylamino)phenoxy]pyrimidin-4-yl]amino]propanal.
What is the SMILES notation for (2S)-2-[[6-[4-(methylamino)phenoxy]pyrimidin-4-yl]amino]propanal?
The canonical SMILES for (2S)-2-[[6-[4-(methylamino)phenoxy]pyrimidin-4-yl]amino]propanal is CNc1ccc(Oc2cc(N[C@@H](C)C=O)ncn2)cc1.
What is the InChIKey of (2S)-2-[[6-[4-(methylamino)phenoxy]pyrimidin-4-yl]amino]propanal?
The InChIKey is QEROGOCQYXJOMX-JTQLQIEISA-N. The full InChI is InChI=1S/C14H16N4O2/c1-10(8-19)18-13-7-14(17-9-16-13)20-12-5-3-11(15-2)4-6-12/h3-10,15H,1-2H3,(H,16,17,18)/t10-/m0/s1.
What are the key properties of (2S)-2-[[6-[4-(methylamino)phenoxy]pyrimidin-4-yl]amino]propanal?
(2S)-2-[[6-[4-(methylamino)phenoxy]pyrimidin-4-yl]amino]propanal has a molecular weight of 272.31 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[6-[4-(methylamino)phenoxy]pyrimidin-4-yl]amino]propanal is sourced from PubChem (CID 170194458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).