8-bromo-2-[2-chloro-4-(piperidin-4-ylmethylamino)phenyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one

C22H20BrClN4O2 — CID 135566646

IUPAC8-bromo-2-[2-chloro-4-(piperidin-4-ylmethylamino)phenyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]c(-c2ccc(NCC3CCNCC3)cc2Cl)nc2c1oc1ccc(Br)cc12
InChIInChI=1S/C22H20BrClN4O2/c23-13-1-4-18-16(9-13)19-20(30-18)22(29)28-21(27-19)15-3-2-14(10-17(15)24)26-11-12-5-7-25-8-6-12/h1-4,9-10,12,25-26H,5-8,11H2,(H,27,28,29)
InChIKeyRUIXFIILMZVAAF-UHFFFAOYSA-N
MW487.79 g/mol
LogP5.16
Rot. Bonds4

About 8-bromo-2-[2-chloro-4-(piperidin-4-ylmethylamino)phenyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one

8-bromo-2-[2-chloro-4-(piperidin-4-ylmethylamino)phenyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one (PubChem CID 135566646) has the molecular formula C22H20BrClN4O2 and a molecular weight of 487.79 g/mol. Its IUPAC name is 8-bromo-2-[2-chloro-4-(piperidin-4-ylmethylamino)phenyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name8-bromo-2-[2-chloro-4-(piperidin-4-ylmethylamino)phenyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
PubChem CID135566646
Molecular FormulaC22H20BrClN4O2
Molecular Weight487.79 g/mol
Exact Mass486.05
IUPAC Name8-bromo-2-[2-chloro-4-(piperidin-4-ylmethylamino)phenyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]c(-c2ccc(NCC3CCNCC3)cc2Cl)nc2c1oc1ccc(Br)cc12
InChIInChI=1S/C22H20BrClN4O2/c23-13-1-4-18-16(9-13)19-20(30-18)22(29)28-21(27-19)15-3-2-14(10-17(15)24)26-11-12-5-7-25-8-6-12/h1-4,9-10,12,25-26H,5-8,11H2,(H,27,28,29)
InChIKeyRUIXFIILMZVAAF-UHFFFAOYSA-N
XLogP5.16
TPSA82.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.79
LogP ≤ 55.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-2-[2-chloro-4-(piperidin-4-ylmethylamino)phenyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one?
The IUPAC name of 8-bromo-2-[2-chloro-4-(piperidin-4-ylmethylamino)phenyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one (CID 135566646) is 8-bromo-2-[2-chloro-4-(piperidin-4-ylmethylamino)phenyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 8-bromo-2-[2-chloro-4-(piperidin-4-ylmethylamino)phenyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one?
The canonical SMILES for 8-bromo-2-[2-chloro-4-(piperidin-4-ylmethylamino)phenyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one is O=c1[nH]c(-c2ccc(NCC3CCNCC3)cc2Cl)nc2c1oc1ccc(Br)cc12.
What is the InChIKey of 8-bromo-2-[2-chloro-4-(piperidin-4-ylmethylamino)phenyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one?
The InChIKey is RUIXFIILMZVAAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrClN4O2/c23-13-1-4-18-16(9-13)19-20(30-18)22(29)28-21(27-19)15-3-2-14(10-17(15)24)26-11-12-5-7-25-8-6-12/h1-4,9-10,12,25-26H,5-8,11H2,(H,27,28,29).
What are the key properties of 8-bromo-2-[2-chloro-4-(piperidin-4-ylmethylamino)phenyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one?
8-bromo-2-[2-chloro-4-(piperidin-4-ylmethylamino)phenyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one has a molecular weight of 487.79 g/mol, XLogP of 5.16, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-2-[2-chloro-4-(piperidin-4-ylmethylamino)phenyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 135566646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).