4-[2-(4-chloro-3-methoxyphenyl)-5-[4-[2-(dimethylamino)ethoxy]phenyl]furan-3-yl]pyrimidin-2-amine

C25H25ClN4O3 — CID 90762771

IUPAC4-[2-(4-chloro-3-methoxyphenyl)-5-[4-[2-(dimethylamino)ethoxy]phenyl]furan-3-yl]pyrimidin-2-amine
SMILESCOc1cc(-c2oc(-c3ccc(OCCN(C)C)cc3)cc2-c2ccnc(N)n2)ccc1Cl
InChIInChI=1S/C25H25ClN4O3/c1-30(2)12-13-32-18-7-4-16(5-8-18)22-15-19(21-10-11-28-25(27)29-21)24(33-22)17-6-9-20(26)23(14-17)31-3/h4-11,14-15H,12-13H2,1-3H3,(H2,27,28,29)
InChIKeyYIIYUUXQQSWQMJ-UHFFFAOYSA-N
MW464.95 g/mol
LogP5.26
Rot. Bonds8

About 4-[2-(4-chloro-3-methoxyphenyl)-5-[4-[2-(dimethylamino)ethoxy]phenyl]furan-3-yl]pyrimidin-2-amine

4-[2-(4-chloro-3-methoxyphenyl)-5-[4-[2-(dimethylamino)ethoxy]phenyl]furan-3-yl]pyrimidin-2-amine (PubChem CID 90762771) has the molecular formula C25H25ClN4O3 and a molecular weight of 464.95 g/mol. Its IUPAC name is 4-[2-(4-chloro-3-methoxyphenyl)-5-[4-[2-(dimethylamino)ethoxy]phenyl]furan-3-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[2-(4-chloro-3-methoxyphenyl)-5-[4-[2-(dimethylamino)ethoxy]phenyl]furan-3-yl]pyrimidin-2-amine
PubChem CID90762771
Molecular FormulaC25H25ClN4O3
Molecular Weight464.95 g/mol
Exact Mass464.16
IUPAC Name4-[2-(4-chloro-3-methoxyphenyl)-5-[4-[2-(dimethylamino)ethoxy]phenyl]furan-3-yl]pyrimidin-2-amine
SMILESCOc1cc(-c2oc(-c3ccc(OCCN(C)C)cc3)cc2-c2ccnc(N)n2)ccc1Cl
InChIInChI=1S/C25H25ClN4O3/c1-30(2)12-13-32-18-7-4-16(5-8-18)22-15-19(21-10-11-28-25(27)29-21)24(33-22)17-6-9-20(26)23(14-17)31-3/h4-11,14-15H,12-13H2,1-3H3,(H2,27,28,29)
InChIKeyYIIYUUXQQSWQMJ-UHFFFAOYSA-N
XLogP5.26
TPSA86.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.95
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-chloro-3-methoxyphenyl)-5-[4-[2-(dimethylamino)ethoxy]phenyl]furan-3-yl]pyrimidin-2-amine?
The IUPAC name of 4-[2-(4-chloro-3-methoxyphenyl)-5-[4-[2-(dimethylamino)ethoxy]phenyl]furan-3-yl]pyrimidin-2-amine (CID 90762771) is 4-[2-(4-chloro-3-methoxyphenyl)-5-[4-[2-(dimethylamino)ethoxy]phenyl]furan-3-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-[2-(4-chloro-3-methoxyphenyl)-5-[4-[2-(dimethylamino)ethoxy]phenyl]furan-3-yl]pyrimidin-2-amine?
The canonical SMILES for 4-[2-(4-chloro-3-methoxyphenyl)-5-[4-[2-(dimethylamino)ethoxy]phenyl]furan-3-yl]pyrimidin-2-amine is COc1cc(-c2oc(-c3ccc(OCCN(C)C)cc3)cc2-c2ccnc(N)n2)ccc1Cl.
What is the InChIKey of 4-[2-(4-chloro-3-methoxyphenyl)-5-[4-[2-(dimethylamino)ethoxy]phenyl]furan-3-yl]pyrimidin-2-amine?
The InChIKey is YIIYUUXQQSWQMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN4O3/c1-30(2)12-13-32-18-7-4-16(5-8-18)22-15-19(21-10-11-28-25(27)29-21)24(33-22)17-6-9-20(26)23(14-17)31-3/h4-11,14-15H,12-13H2,1-3H3,(H2,27,28,29).
What are the key properties of 4-[2-(4-chloro-3-methoxyphenyl)-5-[4-[2-(dimethylamino)ethoxy]phenyl]furan-3-yl]pyrimidin-2-amine?
4-[2-(4-chloro-3-methoxyphenyl)-5-[4-[2-(dimethylamino)ethoxy]phenyl]furan-3-yl]pyrimidin-2-amine has a molecular weight of 464.95 g/mol, XLogP of 5.26, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-chloro-3-methoxyphenyl)-5-[4-[2-(dimethylamino)ethoxy]phenyl]furan-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 90762771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).