2-(7-chloro-4-piperidin-1-yl-5H-chromeno[2,3-d]pyrimidin-2-yl)phenol

C22H20ClN3O2 — CID 137147538

IUPAC2-(7-chloro-4-piperidin-1-yl-5H-chromeno[2,3-d]pyrimidin-2-yl)phenol
SMILESOc1ccccc1-c1nc2c(c(N3CCCCC3)n1)Cc1cc(Cl)ccc1O2
InChIInChI=1S/C22H20ClN3O2/c23-15-8-9-19-14(12-15)13-17-21(26-10-4-1-5-11-26)24-20(25-22(17)28-19)16-6-2-3-7-18(16)27/h2-3,6-9,12,27H,1,4-5,10-11,13H2
InChIKeyNOHCMAVRZNXJDE-UHFFFAOYSA-N
MW393.87 g/mol
LogP5.19
Rot. Bonds2

About 2-(7-chloro-4-piperidin-1-yl-5H-chromeno[2,3-d]pyrimidin-2-yl)phenol

2-(7-chloro-4-piperidin-1-yl-5H-chromeno[2,3-d]pyrimidin-2-yl)phenol (PubChem CID 137147538) has the molecular formula C22H20ClN3O2 and a molecular weight of 393.87 g/mol. Its IUPAC name is 2-(7-chloro-4-piperidin-1-yl-5H-chromeno[2,3-d]pyrimidin-2-yl)phenol.

Molecular Properties

Compound Name2-(7-chloro-4-piperidin-1-yl-5H-chromeno[2,3-d]pyrimidin-2-yl)phenol
PubChem CID137147538
Molecular FormulaC22H20ClN3O2
Molecular Weight393.87 g/mol
Exact Mass393.12
IUPAC Name2-(7-chloro-4-piperidin-1-yl-5H-chromeno[2,3-d]pyrimidin-2-yl)phenol
SMILESOc1ccccc1-c1nc2c(c(N3CCCCC3)n1)Cc1cc(Cl)ccc1O2
InChIInChI=1S/C22H20ClN3O2/c23-15-8-9-19-14(12-15)13-17-21(26-10-4-1-5-11-26)24-20(25-22(17)28-19)16-6-2-3-7-18(16)27/h2-3,6-9,12,27H,1,4-5,10-11,13H2
InChIKeyNOHCMAVRZNXJDE-UHFFFAOYSA-N
XLogP5.19
TPSA58.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.87
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(7-chloro-4-piperidin-1-yl-5H-chromeno[2,3-d]pyrimidin-2-yl)phenol?
The IUPAC name of 2-(7-chloro-4-piperidin-1-yl-5H-chromeno[2,3-d]pyrimidin-2-yl)phenol (CID 137147538) is 2-(7-chloro-4-piperidin-1-yl-5H-chromeno[2,3-d]pyrimidin-2-yl)phenol.
What is the SMILES notation for 2-(7-chloro-4-piperidin-1-yl-5H-chromeno[2,3-d]pyrimidin-2-yl)phenol?
The canonical SMILES for 2-(7-chloro-4-piperidin-1-yl-5H-chromeno[2,3-d]pyrimidin-2-yl)phenol is Oc1ccccc1-c1nc2c(c(N3CCCCC3)n1)Cc1cc(Cl)ccc1O2.
What is the InChIKey of 2-(7-chloro-4-piperidin-1-yl-5H-chromeno[2,3-d]pyrimidin-2-yl)phenol?
The InChIKey is NOHCMAVRZNXJDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O2/c23-15-8-9-19-14(12-15)13-17-21(26-10-4-1-5-11-26)24-20(25-22(17)28-19)16-6-2-3-7-18(16)27/h2-3,6-9,12,27H,1,4-5,10-11,13H2.
What are the key properties of 2-(7-chloro-4-piperidin-1-yl-5H-chromeno[2,3-d]pyrimidin-2-yl)phenol?
2-(7-chloro-4-piperidin-1-yl-5H-chromeno[2,3-d]pyrimidin-2-yl)phenol has a molecular weight of 393.87 g/mol, XLogP of 5.19, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-chloro-4-piperidin-1-yl-5H-chromeno[2,3-d]pyrimidin-2-yl)phenol is sourced from PubChem (CID 137147538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).