3-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazine-1-carbonyl]chromen-2-one

C26H25N5O3 — CID 20896350

IUPAC3-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazine-1-carbonyl]chromen-2-one
SMILESCc1ccc(Nc2cc(N3CCN(C(=O)c4cc5ccccc5oc4=O)CC3)nc(C)n2)cc1
InChIInChI=1S/C26H25N5O3/c1-17-7-9-20(10-8-17)29-23-16-24(28-18(2)27-23)30-11-13-31(14-12-30)25(32)21-15-19-5-3-4-6-22(19)34-26(21)33/h3-10,15-16H,11-14H2,1-2H3,(H,27,28,29)
InChIKeyVUEWJJAYQMXZIG-UHFFFAOYSA-N
MW455.52 g/mol
LogP3.91
Rot. Bonds4

About 3-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazine-1-carbonyl]chromen-2-one

3-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazine-1-carbonyl]chromen-2-one (PubChem CID 20896350) has the molecular formula C26H25N5O3 and a molecular weight of 455.52 g/mol. Its IUPAC name is 3-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazine-1-carbonyl]chromen-2-one.

Molecular Properties

Compound Name3-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazine-1-carbonyl]chromen-2-one
PubChem CID20896350
Molecular FormulaC26H25N5O3
Molecular Weight455.52 g/mol
Exact Mass455.20
IUPAC Name3-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazine-1-carbonyl]chromen-2-one
SMILESCc1ccc(Nc2cc(N3CCN(C(=O)c4cc5ccccc5oc4=O)CC3)nc(C)n2)cc1
InChIInChI=1S/C26H25N5O3/c1-17-7-9-20(10-8-17)29-23-16-24(28-18(2)27-23)30-11-13-31(14-12-30)25(32)21-15-19-5-3-4-6-22(19)34-26(21)33/h3-10,15-16H,11-14H2,1-2H3,(H,27,28,29)
InChIKeyVUEWJJAYQMXZIG-UHFFFAOYSA-N
XLogP3.91
TPSA91.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

(2-chlorophenyl)-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 50748493
N-[4-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]-2-oxochromene-3-carboxamide
CID 46267998
(2,5-dimethylphenyl)-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 122348584
3-[4-(4-methylbenzoyl)piperazine-1-carbonyl]chromen-2-one
CID 39572437
furan-2-yl-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 46267932
[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-(2-nitrophenyl)methanone
CID 46267925
[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-pyridin-4-ylmethanone
CID 122348603
(2-methylimidazo[1,2-a]pyridin-3-yl)-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 122348701
2-indol-1-yl-1-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 122348765
1-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]butan-1-one
CID 50748323
3-[4-(2-oxochromene-3-carbonyl)-1,4-diazepane-1-carbonyl]chromen-2-one
CID 1224770
methyl 4-(2-oxochromene-3-carbonyl)piperazine-1-carboxylate
CID 110803234

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazine-1-carbonyl]chromen-2-one?
The IUPAC name of 3-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazine-1-carbonyl]chromen-2-one (CID 20896350) is 3-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazine-1-carbonyl]chromen-2-one.
What is the SMILES notation for 3-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazine-1-carbonyl]chromen-2-one?
The canonical SMILES for 3-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazine-1-carbonyl]chromen-2-one is Cc1ccc(Nc2cc(N3CCN(C(=O)c4cc5ccccc5oc4=O)CC3)nc(C)n2)cc1.
What is the InChIKey of 3-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazine-1-carbonyl]chromen-2-one?
The InChIKey is VUEWJJAYQMXZIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O3/c1-17-7-9-20(10-8-17)29-23-16-24(28-18(2)27-23)30-11-13-31(14-12-30)25(32)21-15-19-5-3-4-6-22(19)34-26(21)33/h3-10,15-16H,11-14H2,1-2H3,(H,27,28,29).
What are the key properties of 3-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazine-1-carbonyl]chromen-2-one?
3-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazine-1-carbonyl]chromen-2-one has a molecular weight of 455.52 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazine-1-carbonyl]chromen-2-one is sourced from PubChem (CID 20896350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).