4-[4-(2-morpholin-4-ylethoxy)phenyl]-6-(4-prop-2-ynoxyphenyl)pyrimidin-2-amine

C25H26N4O3 — CID 162669604

IUPAC4-[4-(2-morpholin-4-ylethoxy)phenyl]-6-(4-prop-2-ynoxyphenyl)pyrimidin-2-amine
SMILESC#CCOc1ccc(-c2cc(-c3ccc(OCCN4CCOCC4)cc3)nc(N)n2)cc1
InChIInChI=1S/C25H26N4O3/c1-2-14-31-21-7-3-19(4-8-21)23-18-24(28-25(26)27-23)20-5-9-22(10-6-20)32-17-13-29-11-15-30-16-12-29/h1,3-10,18H,11-17H2,(H2,26,27,28)
InChIKeySZNDVDHYJXHIKM-UHFFFAOYSA-N
MW430.51 g/mol
LogP3.12
Rot. Bonds8

About 4-[4-(2-morpholin-4-ylethoxy)phenyl]-6-(4-prop-2-ynoxyphenyl)pyrimidin-2-amine

4-[4-(2-morpholin-4-ylethoxy)phenyl]-6-(4-prop-2-ynoxyphenyl)pyrimidin-2-amine (PubChem CID 162669604) has the molecular formula C25H26N4O3 and a molecular weight of 430.51 g/mol. Its IUPAC name is 4-[4-(2-morpholin-4-ylethoxy)phenyl]-6-(4-prop-2-ynoxyphenyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[4-(2-morpholin-4-ylethoxy)phenyl]-6-(4-prop-2-ynoxyphenyl)pyrimidin-2-amine
PubChem CID162669604
Molecular FormulaC25H26N4O3
Molecular Weight430.51 g/mol
Exact Mass430.20
IUPAC Name4-[4-(2-morpholin-4-ylethoxy)phenyl]-6-(4-prop-2-ynoxyphenyl)pyrimidin-2-amine
SMILESC#CCOc1ccc(-c2cc(-c3ccc(OCCN4CCOCC4)cc3)nc(N)n2)cc1
InChIInChI=1S/C25H26N4O3/c1-2-14-31-21-7-3-19(4-8-21)23-18-24(28-25(26)27-23)20-5-9-22(10-6-20)32-17-13-29-11-15-30-16-12-29/h1,3-10,18H,11-17H2,(H2,26,27,28)
InChIKeySZNDVDHYJXHIKM-UHFFFAOYSA-N
XLogP3.12
TPSA82.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-morpholin-4-ylethoxy)phenyl]-6-(4-prop-2-ynoxyphenyl)pyrimidin-2-amine?
The IUPAC name of 4-[4-(2-morpholin-4-ylethoxy)phenyl]-6-(4-prop-2-ynoxyphenyl)pyrimidin-2-amine (CID 162669604) is 4-[4-(2-morpholin-4-ylethoxy)phenyl]-6-(4-prop-2-ynoxyphenyl)pyrimidin-2-amine.
What is the SMILES notation for 4-[4-(2-morpholin-4-ylethoxy)phenyl]-6-(4-prop-2-ynoxyphenyl)pyrimidin-2-amine?
The canonical SMILES for 4-[4-(2-morpholin-4-ylethoxy)phenyl]-6-(4-prop-2-ynoxyphenyl)pyrimidin-2-amine is C#CCOc1ccc(-c2cc(-c3ccc(OCCN4CCOCC4)cc3)nc(N)n2)cc1.
What is the InChIKey of 4-[4-(2-morpholin-4-ylethoxy)phenyl]-6-(4-prop-2-ynoxyphenyl)pyrimidin-2-amine?
The InChIKey is SZNDVDHYJXHIKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O3/c1-2-14-31-21-7-3-19(4-8-21)23-18-24(28-25(26)27-23)20-5-9-22(10-6-20)32-17-13-29-11-15-30-16-12-29/h1,3-10,18H,11-17H2,(H2,26,27,28).
What are the key properties of 4-[4-(2-morpholin-4-ylethoxy)phenyl]-6-(4-prop-2-ynoxyphenyl)pyrimidin-2-amine?
4-[4-(2-morpholin-4-ylethoxy)phenyl]-6-(4-prop-2-ynoxyphenyl)pyrimidin-2-amine has a molecular weight of 430.51 g/mol, XLogP of 3.12, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-morpholin-4-ylethoxy)phenyl]-6-(4-prop-2-ynoxyphenyl)pyrimidin-2-amine is sourced from PubChem (CID 162669604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).