2-amino-8-[(4-chloro-3-pyridinyl)methyl]-4-phenylindeno[1,2-d]pyrimidin-5-one

C23H15ClN4O — CID 56954252

IUPAC2-amino-8-[(4-chloro-3-pyridinyl)methyl]-4-phenylindeno[1,2-d]pyrimidin-5-one
SMILESNc1nc(-c2ccccc2)c2c(n1)-c1cc(Cc3cnccc3Cl)ccc1C2=O
InChIInChI=1S/C23H15ClN4O/c24-18-8-9-26-12-15(18)10-13-6-7-16-17(11-13)21-19(22(16)29)20(27-23(25)28-21)14-4-2-1-3-5-14/h1-9,11-12H,10H2,(H2,25,27,28)
InChIKeyBLTKTCQOSSTUDS-UHFFFAOYSA-N
MW398.85 g/mol
LogP4.58
Rot. Bonds3

About 2-amino-8-[(4-chloro-3-pyridinyl)methyl]-4-phenylindeno[1,2-d]pyrimidin-5-one

2-amino-8-[(4-chloro-3-pyridinyl)methyl]-4-phenylindeno[1,2-d]pyrimidin-5-one (PubChem CID 56954252) has the molecular formula C23H15ClN4O and a molecular weight of 398.85 g/mol. Its IUPAC name is 2-amino-8-[(4-chloro-3-pyridinyl)methyl]-4-phenylindeno[1,2-d]pyrimidin-5-one.

Molecular Properties

Compound Name2-amino-8-[(4-chloro-3-pyridinyl)methyl]-4-phenylindeno[1,2-d]pyrimidin-5-one
PubChem CID56954252
Molecular FormulaC23H15ClN4O
Molecular Weight398.85 g/mol
Exact Mass398.09
IUPAC Name2-amino-8-[(4-chloro-3-pyridinyl)methyl]-4-phenylindeno[1,2-d]pyrimidin-5-one
SMILESNc1nc(-c2ccccc2)c2c(n1)-c1cc(Cc3cnccc3Cl)ccc1C2=O
InChIInChI=1S/C23H15ClN4O/c24-18-8-9-26-12-15(18)10-13-6-7-16-17(11-13)21-19(22(16)29)20(27-23(25)28-21)14-4-2-1-3-5-14/h1-9,11-12H,10H2,(H2,25,27,28)
InChIKeyBLTKTCQOSSTUDS-UHFFFAOYSA-N
XLogP4.58
TPSA81.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.85
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-8-[(4-chloro-3-pyridinyl)methyl]-4-phenylindeno[1,2-d]pyrimidin-5-one?
The IUPAC name of 2-amino-8-[(4-chloro-3-pyridinyl)methyl]-4-phenylindeno[1,2-d]pyrimidin-5-one (CID 56954252) is 2-amino-8-[(4-chloro-3-pyridinyl)methyl]-4-phenylindeno[1,2-d]pyrimidin-5-one.
What is the SMILES notation for 2-amino-8-[(4-chloro-3-pyridinyl)methyl]-4-phenylindeno[1,2-d]pyrimidin-5-one?
The canonical SMILES for 2-amino-8-[(4-chloro-3-pyridinyl)methyl]-4-phenylindeno[1,2-d]pyrimidin-5-one is Nc1nc(-c2ccccc2)c2c(n1)-c1cc(Cc3cnccc3Cl)ccc1C2=O.
What is the InChIKey of 2-amino-8-[(4-chloro-3-pyridinyl)methyl]-4-phenylindeno[1,2-d]pyrimidin-5-one?
The InChIKey is BLTKTCQOSSTUDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClN4O/c24-18-8-9-26-12-15(18)10-13-6-7-16-17(11-13)21-19(22(16)29)20(27-23(25)28-21)14-4-2-1-3-5-14/h1-9,11-12H,10H2,(H2,25,27,28).
What are the key properties of 2-amino-8-[(4-chloro-3-pyridinyl)methyl]-4-phenylindeno[1,2-d]pyrimidin-5-one?
2-amino-8-[(4-chloro-3-pyridinyl)methyl]-4-phenylindeno[1,2-d]pyrimidin-5-one has a molecular weight of 398.85 g/mol, XLogP of 4.58, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-8-[(4-chloro-3-pyridinyl)methyl]-4-phenylindeno[1,2-d]pyrimidin-5-one is sourced from PubChem (CID 56954252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).