2,2-dimethyl-4-oxo-N-[4-[(6-phenylpyrimidin-4-yl)amino]phenyl]-3H-chromene-6-carboxamide

C28H24N4O3 — CID 108744668

IUPAC2,2-dimethyl-4-oxo-N-[4-[(6-phenylpyrimidin-4-yl)amino]phenyl]-3H-chromene-6-carboxamide
SMILESCC1(C)CC(=O)c2cc(C(=O)Nc3ccc(Nc4cc(-c5ccccc5)ncn4)cc3)ccc2O1
InChIInChI=1S/C28H24N4O3/c1-28(2)16-24(33)22-14-19(8-13-25(22)35-28)27(34)32-21-11-9-20(10-12-21)31-26-15-23(29-17-30-26)18-6-4-3-5-7-18/h3-15,17H,16H2,1-2H3,(H,32,34)(H,29,30,31)
InChIKeyPZBWXEKHKSVCEM-UHFFFAOYSA-N
MW464.53 g/mol
LogP5.88
Rot. Bonds5

About 2,2-dimethyl-4-oxo-N-[4-[(6-phenylpyrimidin-4-yl)amino]phenyl]-3H-chromene-6-carboxamide

2,2-dimethyl-4-oxo-N-[4-[(6-phenylpyrimidin-4-yl)amino]phenyl]-3H-chromene-6-carboxamide (PubChem CID 108744668) has the molecular formula C28H24N4O3 and a molecular weight of 464.53 g/mol. Its IUPAC name is 2,2-dimethyl-4-oxo-N-[4-[(6-phenylpyrimidin-4-yl)amino]phenyl]-3H-chromene-6-carboxamide.

Molecular Properties

Compound Name2,2-dimethyl-4-oxo-N-[4-[(6-phenylpyrimidin-4-yl)amino]phenyl]-3H-chromene-6-carboxamide
PubChem CID108744668
Molecular FormulaC28H24N4O3
Molecular Weight464.53 g/mol
Exact Mass464.18
IUPAC Name2,2-dimethyl-4-oxo-N-[4-[(6-phenylpyrimidin-4-yl)amino]phenyl]-3H-chromene-6-carboxamide
SMILESCC1(C)CC(=O)c2cc(C(=O)Nc3ccc(Nc4cc(-c5ccccc5)ncn4)cc3)ccc2O1
InChIInChI=1S/C28H24N4O3/c1-28(2)16-24(33)22-14-19(8-13-25(22)35-28)27(34)32-21-11-9-20(10-12-21)31-26-15-23(29-17-30-26)18-6-4-3-5-7-18/h3-15,17H,16H2,1-2H3,(H,32,34)(H,29,30,31)
InChIKeyPZBWXEKHKSVCEM-UHFFFAOYSA-N
XLogP5.88
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.53
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2,2-dimethyl-6-[(6-phenylpyrimidin-4-yl)amino]-3H-chromen-4-one
CID 108777388
2,2-dimethyl-4-oxo-N-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]-3H-chromene-6-carboxamide
CID 108727448
N-(4-iodophenyl)-2,2-dimethyl-4-oxo-3H-chromene-6-carboxamide
CID 108793309
N-(4-ethylphenyl)-2,2-dimethyl-4-oxo-3H-chromene-6-carboxamide
CID 108805240
3-[[4-[(2,2-dimethyl-4-oxo-3H-chromene-6-carbonyl)amino]benzoyl]amino]propanoic acid
CID 108805234
N-(4-cyanophenyl)-2,2-dimethyl-4-oxo-3H-chromene-6-carboxamide
CID 108793202
N-(2-acetylphenyl)-2,2-dimethyl-4-oxo-3H-chromene-6-carboxamide
CID 108805235
4-[(6-phenylpyrimidin-4-yl)amino]benzoic acid
CID 1408950
2,2-dimethyl-4-oxo-N-pyridin-3-yl-3H-chromene-6-carboxamide
CID 108793239
4-[(6-phenylpyrimidin-4-yl)amino]benzoic acid;hydrochloride
CID 16876551
N-[4-(acetylsulfamoyl)phenyl]-2,2-dimethyl-4-oxo-3H-chromene-6-carboxamide
CID 108793317
4-[(2,2-dimethyl-4-oxo-3H-chromene-6-carbonyl)amino]-3-hydroxybenzoic acid
CID 108744223

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-oxo-N-[4-[(6-phenylpyrimidin-4-yl)amino]phenyl]-3H-chromene-6-carboxamide?
The IUPAC name of 2,2-dimethyl-4-oxo-N-[4-[(6-phenylpyrimidin-4-yl)amino]phenyl]-3H-chromene-6-carboxamide (CID 108744668) is 2,2-dimethyl-4-oxo-N-[4-[(6-phenylpyrimidin-4-yl)amino]phenyl]-3H-chromene-6-carboxamide.
What is the SMILES notation for 2,2-dimethyl-4-oxo-N-[4-[(6-phenylpyrimidin-4-yl)amino]phenyl]-3H-chromene-6-carboxamide?
The canonical SMILES for 2,2-dimethyl-4-oxo-N-[4-[(6-phenylpyrimidin-4-yl)amino]phenyl]-3H-chromene-6-carboxamide is CC1(C)CC(=O)c2cc(C(=O)Nc3ccc(Nc4cc(-c5ccccc5)ncn4)cc3)ccc2O1.
What is the InChIKey of 2,2-dimethyl-4-oxo-N-[4-[(6-phenylpyrimidin-4-yl)amino]phenyl]-3H-chromene-6-carboxamide?
The InChIKey is PZBWXEKHKSVCEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O3/c1-28(2)16-24(33)22-14-19(8-13-25(22)35-28)27(34)32-21-11-9-20(10-12-21)31-26-15-23(29-17-30-26)18-6-4-3-5-7-18/h3-15,17H,16H2,1-2H3,(H,32,34)(H,29,30,31).
What are the key properties of 2,2-dimethyl-4-oxo-N-[4-[(6-phenylpyrimidin-4-yl)amino]phenyl]-3H-chromene-6-carboxamide?
2,2-dimethyl-4-oxo-N-[4-[(6-phenylpyrimidin-4-yl)amino]phenyl]-3H-chromene-6-carboxamide has a molecular weight of 464.53 g/mol, XLogP of 5.88, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-oxo-N-[4-[(6-phenylpyrimidin-4-yl)amino]phenyl]-3H-chromene-6-carboxamide is sourced from PubChem (CID 108744668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).