2-methoxy-N-[2-(4-methoxyphenyl)ethyl]-6-[3-[(E)-4-methyliminopent-2-en-2-yl]phenyl]pyrimidin-4-amine

C26H30N4O2 — CID 143652183

IUPAC2-methoxy-N-[2-(4-methoxyphenyl)ethyl]-6-[3-[(E)-4-methyliminopent-2-en-2-yl]phenyl]pyrimidin-4-amine
SMILESC/N=C(C)/C=C(\C)c1cccc(-c2cc(NCCc3ccc(OC)cc3)nc(OC)n2)c1
InChIInChI=1S/C26H30N4O2/c1-18(15-19(2)27-3)21-7-6-8-22(16-21)24-17-25(30-26(29-24)32-5)28-14-13-20-9-11-23(31-4)12-10-20/h6-12,15-17H,13-14H2,1-5H3,(H,28,29,30)/b18-15+,27-19+
InChIKeyAHPDETJFHXSNGD-CYVOIWCESA-N
MW430.55 g/mol
LogP5.31
Rot. Bonds9

About 2-methoxy-N-[2-(4-methoxyphenyl)ethyl]-6-[3-[(E)-4-methyliminopent-2-en-2-yl]phenyl]pyrimidin-4-amine

2-methoxy-N-[2-(4-methoxyphenyl)ethyl]-6-[3-[(E)-4-methyliminopent-2-en-2-yl]phenyl]pyrimidin-4-amine (PubChem CID 143652183) has the molecular formula C26H30N4O2 and a molecular weight of 430.55 g/mol. Its IUPAC name is 2-methoxy-N-[2-(4-methoxyphenyl)ethyl]-6-[3-[(E)-4-methyliminopent-2-en-2-yl]phenyl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-methoxy-N-[2-(4-methoxyphenyl)ethyl]-6-[3-[(E)-4-methyliminopent-2-en-2-yl]phenyl]pyrimidin-4-amine
PubChem CID143652183
Molecular FormulaC26H30N4O2
Molecular Weight430.55 g/mol
Exact Mass430.24
IUPAC Name2-methoxy-N-[2-(4-methoxyphenyl)ethyl]-6-[3-[(E)-4-methyliminopent-2-en-2-yl]phenyl]pyrimidin-4-amine
SMILESC/N=C(C)/C=C(\C)c1cccc(-c2cc(NCCc3ccc(OC)cc3)nc(OC)n2)c1
InChIInChI=1S/C26H30N4O2/c1-18(15-19(2)27-3)21-7-6-8-22(16-21)24-17-25(30-26(29-24)32-5)28-14-13-20-9-11-23(31-4)12-10-20/h6-12,15-17H,13-14H2,1-5H3,(H,28,29,30)/b18-15+,27-19+
InChIKeyAHPDETJFHXSNGD-CYVOIWCESA-N
XLogP5.31
TPSA68.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.55
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[2-(4-methoxyphenyl)ethyl]-6-[3-[(E)-4-methyliminopent-2-en-2-yl]phenyl]pyrimidin-4-amine?
The IUPAC name of 2-methoxy-N-[2-(4-methoxyphenyl)ethyl]-6-[3-[(E)-4-methyliminopent-2-en-2-yl]phenyl]pyrimidin-4-amine (CID 143652183) is 2-methoxy-N-[2-(4-methoxyphenyl)ethyl]-6-[3-[(E)-4-methyliminopent-2-en-2-yl]phenyl]pyrimidin-4-amine.
What is the SMILES notation for 2-methoxy-N-[2-(4-methoxyphenyl)ethyl]-6-[3-[(E)-4-methyliminopent-2-en-2-yl]phenyl]pyrimidin-4-amine?
The canonical SMILES for 2-methoxy-N-[2-(4-methoxyphenyl)ethyl]-6-[3-[(E)-4-methyliminopent-2-en-2-yl]phenyl]pyrimidin-4-amine is C/N=C(C)/C=C(\C)c1cccc(-c2cc(NCCc3ccc(OC)cc3)nc(OC)n2)c1.
What is the InChIKey of 2-methoxy-N-[2-(4-methoxyphenyl)ethyl]-6-[3-[(E)-4-methyliminopent-2-en-2-yl]phenyl]pyrimidin-4-amine?
The InChIKey is AHPDETJFHXSNGD-CYVOIWCESA-N. The full InChI is InChI=1S/C26H30N4O2/c1-18(15-19(2)27-3)21-7-6-8-22(16-21)24-17-25(30-26(29-24)32-5)28-14-13-20-9-11-23(31-4)12-10-20/h6-12,15-17H,13-14H2,1-5H3,(H,28,29,30)/b18-15+,27-19+.
What are the key properties of 2-methoxy-N-[2-(4-methoxyphenyl)ethyl]-6-[3-[(E)-4-methyliminopent-2-en-2-yl]phenyl]pyrimidin-4-amine?
2-methoxy-N-[2-(4-methoxyphenyl)ethyl]-6-[3-[(E)-4-methyliminopent-2-en-2-yl]phenyl]pyrimidin-4-amine has a molecular weight of 430.55 g/mol, XLogP of 5.31, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[2-(4-methoxyphenyl)ethyl]-6-[3-[(E)-4-methyliminopent-2-en-2-yl]phenyl]pyrimidin-4-amine is sourced from PubChem (CID 143652183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).